A1AFE

11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione

Created: 2024-02-23
Last modified:  2024-11-20

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of A1AFE
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Chemical Component Summary

Name11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione
SynonymsNZ-804
Systematic Name (OpenEye OEToolkits)[4-[5,5-bis(oxidanylidene)-6~{H}-benzo[c][1]benzothiepin-11-ylidene]piperidin-1-yl]-(1~{H}-pyrrolo[3,2-c]pyridin-7-yl)methanone
FormulaC27 H23 N3 O3 S
Molecular Weight469.555
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1cncc2cc[NH]c21)N1CC/C(CC1)=C1/c2ccccc2S(=O)(=O)Cc2ccccc12
SMILESCACTVS3.385O=C(N1CCC(CC1)=C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6cc[nH]c56
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CS(=O)(=O)c3ccccc3C2=C4CCN(CC4)C(=O)c5cncc6c5[nH]cc6
Canonical SMILESCACTVS3.385 O=C(N1CCC(CC1)=C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6cc[nH]c56
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)CS(=O)(=O)c3ccccc3C2=C4CCN(CC4)C(=O)c5cncc6c5[nH]cc6
InChIInChI1.06 InChI=1S/C27H23N3O3S/c31-27(23-16-28-15-19-9-12-29-26(19)23)30-13-10-18(11-14-30)25-21-6-2-1-5-20(21)17-34(32,33)24-8-4-3-7-22(24)25/h1-9,12,15-16,29H,10-11,13-14,17H2
InChIKeyInChI1.06 SQWIJPFDIKPQCT-UHFFFAOYSA-N