4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide

C44H50F3N11O7 — CID 177098346

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 177098346) has the molecular formula C44H50F3N11O7 and a molecular weight of 901.95 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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide.

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 177098346
• Molecular Formula: C44H50F3N11O7
• Molecular Weight: 901.95 g/mol
• Exact Mass: 901.38
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C(=O)CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H50F3N11O7/c1-53-34-20-48-43(52-38(34)58(27-5-3-4-6-27)24-44(46,47)42(53)64)50-32-19-31(45)30(18-35(32)65-2)39(61)49-26-11-12-56(22-26)37(60)23-54-13-15-55(16-14-54)28-7-8-29-25(17-28)21-57(41(29)63)33-9-10-36(59)51-40(33)62/h7-8,17-20,26-27,33H,3-6,9-16,21-24H2,1-2H3,(H,49,61)(H,48,50,52)(H,51,59,62)/t26-,33?/m0/s1
• InChIKey: YQSPJHJKDLVXPY-AYTRYJACSA-N
• XLogP: 2.64
• TPSA: 192.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.95
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (CID 177098346) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide.

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCN(C(=O)CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C2)c(F)cc1Nc1ncc2c(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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is YQSPJHJKDLVXPY-AYTRYJACSA-N. The full InChI is InChI=1S/C44H50F3N11O7/c1-53-34-20-48-43(52-38(34)58(27-5-3-4-6-27)24-44(46,47)42(53)64)50-32-19-31(45)30(18-35(32)65-2)39(61)49-26-11-12-56(22-26)37(60)23-54-13-15-55(16-14-54)28-7-8-29-25(17-28)21-57(41(29)63)33-9-10-36(59)51-40(33)62/h7-8,17-20,26-27,33H,3-6,9-16,21-24H2,1-2H3,(H,49,61)(H,48,50,52)(H,51,59,62)/t26-,33?/m0/s1.

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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 901.95 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 177098346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).