benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate

C41H46F3N9O5 — CID 156865751

About benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate

benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate (PubChem CID 156865751) has the molecular formula C41H46F3N9O5 and a molecular weight of 801.87 g/mol. Its IUPAC name is benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate
• PubChem CID: 156865751
• Molecular Formula: C41H46F3N9O5
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.36
• IUPAC Name: benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate
• SMILES: COc1cc(C(=O)NC2CCN(Cc3cncc(CNC(=O)OCc4ccccc4)c3)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C41H46F3N9O5/c1-51-34-22-46-39(50-36(34)53(30-10-6-7-11-30)25-41(43,44)38(51)55)49-33-18-32(42)31(17-35(33)57-2)37(54)48-29-12-14-52(15-13-29)23-28-16-27(19-45-20-28)21-47-40(56)58-24-26-8-4-3-5-9-26/h3-5,8-9,16-20,22,29-30H,6-7,10-15,21,23-25H2,1-2H3,(H,47,56)(H,48,54)(H,46,49,50)
• InChIKey: LAVIBWDSTPVXFD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 154.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate?

The IUPAC name of benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate (CID 156865751) is benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate is COc1cc(C(=O)NC2CCN(Cc3cncc(CNC(=O)OCc4ccccc4)c3)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate?

The InChIKey is LAVIBWDSTPVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N9O5/c1-51-34-22-46-39(50-36(34)53(30-10-6-7-11-30)25-41(43,44)38(51)55)49-33-18-32(42)31(17-35(33)57-2)37(54)48-29-12-14-52(15-13-29)23-28-16-27(19-45-20-28)21-47-40(56)58-24-26-8-4-3-5-9-26/h3-5,8-9,16-20,22,29-30H,6-7,10-15,21,23-25H2,1-2H3,(H,47,56)(H,48,54)(H,46,49,50).

What are the key properties of benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate?

benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate has a molecular weight of 801.87 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 156865751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).