(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H21ClN4O2 — CID 162917106

IUPAC(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2
InChIInChI=1S/C23H21ClN4O2/c24-18-3-5-19(6-4-18)26-23(30)27-12-15-10-17(14-27)21-8-7-20(22(29)28(21)13-15)16-2-1-9-25-11-16/h1-9,11,15,17H,10,12-14H2,(H,26,30)/t15-,17-/m1/s1
InChIKeyJLRQHBQTQIWURE-NVXWUHKLSA-N
MW420.90 g/mol
LogP4.21
Rot. Bonds2

About (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162917106) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID162917106
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2
InChIInChI=1S/C23H21ClN4O2/c24-18-3-5-19(6-4-18)26-23(30)27-12-15-10-17(14-27)21-8-7-20(22(29)28(21)13-15)16-2-1-9-25-11-16/h1-9,11,15,17H,10,12-14H2,(H,26,30)/t15-,17-/m1/s1
InChIKeyJLRQHBQTQIWURE-NVXWUHKLSA-N
XLogP4.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40533466
(1R,9S)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163049371
5-(4-chlorophenyl)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 78452183
11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693740
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162803047
(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806231
(1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162812718
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
11-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693700
(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990637
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804078
N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 163063807

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162917106) is (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is JLRQHBQTQIWURE-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-18-3-5-19(6-4-18)26-23(30)27-12-15-10-17(14-27)21-8-7-20(22(29)28(21)13-15)16-2-1-9-25-11-16/h1-9,11,15,17H,10,12-14H2,(H,26,30)/t15-,17-/m1/s1.
What are the key properties of (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).