4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide

C27H22FN5O4S — CID 166043556

About 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide

4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 166043556) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide
• PubChem CID: 166043556
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)c(F)c2)nc1
• InChI: InChI=1S/C27H22FN5O4S/c1-37-19-7-8-23(30-14-19)32-25(34)16-5-6-17(20(28)12-16)15-33-22(13-18-4-2-3-10-29-18)26(35)31-21-9-11-38-24(21)27(33)36/h2-12,14,22H,13,15H2,1H3,(H,31,35)(H,30,32,34)
• InChIKey: CVGKXMSOXOCAEZ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?

The IUPAC name of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide (CID 166043556) is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)c(F)c2)nc1.

What is the InChIKey of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?

The InChIKey is CVGKXMSOXOCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c1-37-19-7-8-23(30-14-19)32-25(34)16-5-6-17(20(28)12-16)15-33-22(13-18-4-2-3-10-29-18)26(35)31-21-9-11-38-24(21)27(33)36/h2-12,14,22H,13,15H2,1H3,(H,31,35)(H,30,32,34).

What are the key properties of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?

4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 531.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 166043556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).