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-methoxy-2-pyridinyl)benzamide

C29H23Cl2N5O4 — CID 167602973

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-methoxy-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-methoxy-2-pyridinyl)benzamide (PubChem CID 167602973) has the molecular formula C29H23Cl2N5O4 and a molecular weight of 576.44 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-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 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-methoxy-2-pyridinyl)benzamide
• PubChem CID: 167602973
• Molecular Formula: C29H23Cl2N5O4
• Molecular Weight: 576.44 g/mol
• Exact Mass: 575.11
• IUPAC Name: 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-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C29H23Cl2N5O4/c1-40-21-7-9-33-26(14-21)35-28(38)22-6-5-17(10-23(22)31)16-36-24(13-20-4-2-3-8-32-20)25(37)12-18-11-19(30)15-34-27(18)29(36)39/h2-11,14-15,24H,12-13,16H2,1H3,(H,33,35,38)/t24-/m1/s1
• InChIKey: JZHMUVZGUBFHMV-XMMPIXPASA-N
• XLogP: 4.82
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxy-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-methoxy-2-pyridinyl)benzamide (CID 167602973) 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-methoxy-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-methoxy-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-methoxy-2-pyridinyl)benzamide is COc1ccnc(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-methoxy-2-pyridinyl)benzamide?

The InChIKey is JZHMUVZGUBFHMV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H23Cl2N5O4/c1-40-21-7-9-33-26(14-21)35-28(38)22-6-5-17(10-23(22)31)16-36-24(13-20-4-2-3-8-32-20)25(37)12-18-11-19(30)15-34-27(18)29(36)39/h2-11,14-15,24H,12-13,16H2,1H3,(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-methoxy-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-methoxy-2-pyridinyl)benzamide has a molecular weight of 576.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 167602973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).