(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide

C26H26Cl2N2O2 — CID 70639487

IUPAC(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
SMILESCC1=CC=CC([C@H]2CC(=O)NC[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C26H26Cl2N2O2/c1-16-5-2-6-17(11-16)22-14-24(31)29-15-23(18-7-3-8-19(27)12-18)25(22)26(32)30-21-10-4-9-20(28)13-21/h2-10,12-13,17,22-23,25H,11,14-15H2,1H3,(H,29,31)(H,30,32)/t17?,22-,23+,25?/m1/s1
InChIKeyRYILCCSCJXWPGG-KOYRFSKDSA-N
MW469.41 g/mol
LogP5.99
Rot. Bonds4

About (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide

(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide (PubChem CID 70639487) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
PubChem CID70639487
Molecular FormulaC26H26Cl2N2O2
Molecular Weight469.41 g/mol
Exact Mass468.14
IUPAC Name(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
SMILESCC1=CC=CC([C@H]2CC(=O)NC[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C26H26Cl2N2O2/c1-16-5-2-6-17(11-16)22-14-24(31)29-15-23(18-7-3-8-19(27)12-18)25(22)26(32)30-21-10-4-9-20(28)13-21/h2-10,12-13,17,22-23,25H,11,14-15H2,1H3,(H,29,31)(H,30,32)/t17?,22-,23+,25?/m1/s1
InChIKeyRYILCCSCJXWPGG-KOYRFSKDSA-N
XLogP5.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 173476221
N,4-bis(3-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 138744601
(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
CID 143819886
(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(4-methylphenoxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143819937
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928
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CID 62491459
chlorobenzene;(2S)-N-(3-chlorophenyl)-2-(3-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 143538627
5-oxo-N-(3-phenylphenyl)pyrrolidine-3-carboxamide
CID 136542533
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide?
The IUPAC name of (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide (CID 70639487) is (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide.
What is the SMILES notation for (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide?
The canonical SMILES for (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide is CC1=CC=CC([C@H]2CC(=O)NC[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)C1.
What is the InChIKey of (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide?
The InChIKey is RYILCCSCJXWPGG-KOYRFSKDSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c1-16-5-2-6-17(11-16)22-14-24(31)29-15-23(18-7-3-8-19(27)12-18)25(22)26(32)30-21-10-4-9-20(28)13-21/h2-10,12-13,17,22-23,25H,11,14-15H2,1H3,(H,29,31)(H,30,32)/t17?,22-,23+,25?/m1/s1.
What are the key properties of (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide?
(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide is sourced from PubChem (CID 70639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).