4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide

C28H23FN4O4S — CID 167554708

About 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide

4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 167554708) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 167554708
• Molecular Formula: C28H23FN4O4S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.14
• IUPAC Name: 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)c(F)c2)c1
• InChI: InChI=1S/C28H23FN4O4S/c1-37-21-7-10-31-25(15-21)32-27(35)18-5-6-19(22(29)12-18)16-33-23(14-20-4-2-3-9-30-20)24(34)13-17-8-11-38-26(17)28(33)36/h2-12,15,23H,13-14,16H2,1H3,(H,31,32,35)
• InChIKey: CVYUNDGUOTUZBJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide?

The IUPAC name of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide (CID 167554708) is 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)c(F)c2)c1.

What is the InChIKey of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide?

The InChIKey is CVYUNDGUOTUZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-37-21-7-10-31-25(15-21)32-27(35)18-5-6-19(22(29)12-18)16-33-23(14-20-4-2-3-9-30-20)24(34)13-17-8-11-38-26(17)28(33)36/h2-12,15,23H,13-14,16H2,1H3,(H,31,32,35).

What are the key properties of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide?

4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 530.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 167554708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).