4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide

C26H32F3N6O4+ — CID 67355638

About 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide

4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide (PubChem CID 67355638) has the molecular formula C26H32F3N6O4+ and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide
• PubChem CID: 67355638
• Molecular Formula: C26H32F3N6O4+
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.24
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCOCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(C)[N+]2=O
• InChI: InChI=1S/C26H31F3N6O4/c1-15-26(28,29)14-34(17-5-3-4-6-17)23-21(35(15)37)13-30-25(33-23)32-20-12-19(27)18(11-22(20)38-2)24(36)31-16-7-9-39-10-8-16/h11-13,15-17H,3-10,14H2,1-2H3,(H-,30,31,32,33,36,37)/p+1
• InChIKey: QXBXGBVYFONQHQ-UHFFFAOYSA-O
• XLogP: 4.47
• TPSA: 108.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide (CID 67355638) is 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(C)[N+]2=O.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide?

The InChIKey is QXBXGBVYFONQHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31F3N6O4/c1-15-26(28,29)14-34(17-5-3-4-6-17)23-21(35(15)37)13-30-25(33-23)32-20-12-19(27)18(11-22(20)38-2)24(36)31-16-7-9-39-10-8-16/h11-13,15-17H,3-10,14H2,1-2H3,(H-,30,31,32,33,36,37)/p+1.

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide?

4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide has a molecular weight of 549.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-6-methyl-5-oxo-6,8-dihydropyrimido[4,5-b][1,4]diazepin-5-ium-2-yl)amino]-2-fluoro-5-methoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 67355638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).