N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

C42H54F2N8O3 — CID 167462676

About N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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 167462676) has the molecular formula C42H54F2N8O3 and a molecular weight of 756.94 g/mol. Its IUPAC name is N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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: 167462676
• Molecular Formula: C42H54F2N8O3
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.43
• IUPAC Name: N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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)NC2CC3(CCN(CC4CCN(Cc5ccccc5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C42H54F2N8O3/c1-49-35-25-45-40(48-37(35)52(33-10-6-7-11-33)28-42(43,44)39(49)54)47-34-13-12-31(22-36(34)55-2)38(53)46-32-23-41(24-32)16-20-51(21-17-41)27-30-14-18-50(19-15-30)26-29-8-4-3-5-9-29/h3-5,8-9,12-13,22,25,30,32-33H,6-7,10-11,14-21,23-24,26-28H2,1-2H3,(H,46,53)(H,45,47,48)
• InChIKey: PJXQADRYIPCNPO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (CID 167462676) is N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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)NC2CC3(CCN(CC4CCN(Cc5ccccc5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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 PJXQADRYIPCNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N8O3/c1-49-35-25-45-40(48-37(35)52(33-10-6-7-11-33)28-42(43,44)39(49)54)47-34-13-12-31(22-36(34)55-2)38(53)46-32-23-41(24-32)16-20-51(21-17-41)27-30-14-18-50(19-15-30)26-29-8-4-3-5-9-29/h3-5,8-9,12-13,22,25,30,32-33H,6-7,10-11,14-21,23-24,26-28H2,1-2H3,(H,46,53)(H,45,47,48).

What are the key properties of N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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 756.94 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-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 167462676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).