10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C25H17ClN4O3 — CID 129139154

IUPAC10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESN#Cc1ccc(C23Oc4cc(Cl)cnc4C2(O)C(C#N)C(C(N)=O)C3c2ccccc2)cc1
InChIInChI=1S/C25H17ClN4O3/c26-17-10-19-22(30-13-17)24(32)18(12-28)20(23(29)31)21(15-4-2-1-3-5-15)25(24,33-19)16-8-6-14(11-27)7-9-16/h1-10,13,18,20-21,32H,(H2,29,31)
InChIKeyCOVJTEQCIQBNCQ-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.12
Rot. Bonds3

About 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129139154) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129139154
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESN#Cc1ccc(C23Oc4cc(Cl)cnc4C2(O)C(C#N)C(C(N)=O)C3c2ccccc2)cc1
InChIInChI=1S/C25H17ClN4O3/c26-17-10-19-22(30-13-17)24(32)18(12-28)20(23(29)31)21(15-4-2-1-3-5-15)25(24,33-19)16-8-6-14(11-27)7-9-16/h1-10,13,18,20-21,32H,(H2,29,31)
InChIKeyCOVJTEQCIQBNCQ-UHFFFAOYSA-N
XLogP3.12
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129139154) is 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is N#Cc1ccc(C23Oc4cc(Cl)cnc4C2(O)C(C#N)C(C(N)=O)C3c2ccccc2)cc1.
What is the InChIKey of 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is COVJTEQCIQBNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-17-10-19-22(30-13-17)24(32)18(12-28)20(23(29)31)21(15-4-2-1-3-5-15)25(24,33-19)16-8-6-14(11-27)7-9-16/h1-10,13,18,20-21,32H,(H2,29,31).
What are the key properties of 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 456.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-3-cyano-6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129139154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).