N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

C29H37F2N7O3 — CID 167463247

About N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (PubChem CID 167463247) has the molecular formula C29H37F2N7O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
• PubChem CID: 167463247
• Molecular Formula: C29H37F2N7O3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.29
• IUPAC Name: N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC2CC23CCNCC3)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C29H37F2N7O3/c1-37-22-16-34-27(36-24(22)38(20-5-3-4-6-20)17-29(30,31)26(37)40)35-21-8-7-18(13-23(21)41-2)25(39)33-15-19-14-28(19)9-11-32-12-10-28/h7-8,13,16,19-20,32H,3-6,9-12,14-15,17H2,1-2H3,(H,33,39)(H,34,35,36)
• InChIKey: NFZLIZROLVIPFU-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The IUPAC name of N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (CID 167463247) is N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.

What is the SMILES notation for N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The canonical SMILES for N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is COc1cc(C(=O)NCC2CC23CCNCC3)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The InChIKey is NFZLIZROLVIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O3/c1-37-22-16-34-27(36-24(22)38(20-5-3-4-6-20)17-29(30,31)26(37)40)35-21-8-7-18(13-23(21)41-2)25(39)33-15-19-14-28(19)9-11-32-12-10-28/h7-8,13,16,19-20,32H,3-6,9-12,14-15,17H2,1-2H3,(H,33,39)(H,34,35,36).

What are the key properties of N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide has a molecular weight of 569.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 167463247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).