2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide

C29H23Cl2N5O3 — CID 167644368

IUPAC2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C29H23Cl2N5O3/c1-17-7-9-33-26(10-17)35-28(38)22-6-5-18(11-23(22)31)16-36-24(14-21-4-2-3-8-32-21)25(37)13-19-12-20(30)15-34-27(19)29(36)39/h2-12,15,24H,13-14,16H2,1H3,(H,33,35,38)/t24-/m1/s1
InChIKeyVFQRLXLSNUXSRT-XMMPIXPASA-N
MW560.44 g/mol
LogP5.12
Rot. Bonds6

About 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide

2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 167644368) has the molecular formula C29H23Cl2N5O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID167644368
Molecular FormulaC29H23Cl2N5O3
Molecular Weight560.44 g/mol
Exact Mass559.12
IUPAC Name2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C29H23Cl2N5O3/c1-17-7-9-33-26(10-17)35-28(38)22-6-5-18(11-23(22)31)16-36-24(14-21-4-2-3-8-32-21)25(37)13-19-12-20(30)15-34-27(19)29(36)39/h2-12,15,24H,13-14,16H2,1H3,(H,33,35,38)/t24-/m1/s1
InChIKeyVFQRLXLSNUXSRT-XMMPIXPASA-N
XLogP5.12
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide (CID 167644368) is 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is VFQRLXLSNUXSRT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H23Cl2N5O3/c1-17-7-9-33-26(10-17)35-28(38)22-6-5-18(11-23(22)31)16-36-24(14-21-4-2-3-8-32-21)25(37)13-19-12-20(30)15-34-27(19)29(36)39/h2-12,15,24H,13-14,16H2,1H3,(H,33,35,38)/t24-/m1/s1.
What are the key properties of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 560.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 167644368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).