1H8

N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Created:	2013-02-04
Last modified:	2013-12-25

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1 entries where 1H8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

2D diagram of 1H8

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Chemical Component Summary
Name	N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Formula	C₁₈ H₁₆ F N₅ O₂
Molecular Weight	353.35
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C
SMILES	CACTVS	3.370	C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	OpenEye OEToolkits	1.7.6	CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
Canonical SMILES	CACTVS	3.370	C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
InChI	InChI	1.03	InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKey	InChI	1.03	ZTXUJRWOHXVUAT-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2347203
PubChem	53241445
ChEMBL	CHEMBL2347203

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