4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide

C46H58F3N9O5 — CID 168842400

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 168842400) has the molecular formula C46H58F3N9O5 and a molecular weight of 874.02 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 168842400
• Molecular Formula: C46H58F3N9O5
• Molecular Weight: 874.02 g/mol
• Exact Mass: 873.45
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide
• SMILES: COC1=CC(C(=O)NC2CCN(CC3CC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)C3)CC2)CC=C1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C46H58F3N9O5/c1-55-37-25-50-44(54-40(37)58(32-5-3-4-6-32)27-46(48,49)43(55)62)52-35-10-7-30(22-38(35)63-2)41(60)51-31-13-17-56(18-14-31)26-28-23-45(24-28)15-19-57(20-16-45)36-11-8-29(21-34(36)47)33-9-12-39(59)53-42(33)61/h8,10-11,21-22,25,28,30-33H,3-7,9,12-20,23-24,26-27H2,1-2H3,(H,51,60)(H,50,52,54)(H,53,59,61)
• InChIKey: GWCLZFRLIMKMED-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.02
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide (CID 168842400) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CC(C(=O)NC2CCN(CC3CC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)C3)CC2)CC=C1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide?

The InChIKey is GWCLZFRLIMKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F3N9O5/c1-55-37-25-50-44(54-40(37)58(32-5-3-4-6-32)27-46(48,49)43(55)62)52-35-10-7-30(22-38(35)63-2)41(60)51-31-13-17-56(18-14-31)26-28-23-45(24-28)15-19-57(20-16-45)36-11-8-29(21-34(36)47)33-9-12-39(59)53-42(33)61/h8,10-11,21-22,25,28,30-33H,3-7,9,12-20,23-24,26-27H2,1-2H3,(H,51,60)(H,50,52,54)(H,53,59,61).

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

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 874.02 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[7-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-3-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 168842400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).