5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H52F2N10O7 — CID 177098390

About 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177098390) has the molecular formula C45H52F2N10O7 and a molecular weight of 882.97 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177098390
• Molecular Formula: C45H52F2N10O7
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.40
• IUPAC Name: 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(C(=O)N2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C45H52F2N10O7/c1-51-35-26-48-37(49-39(35)56(30-5-3-4-6-30)27-45(46,47)44(51)63)24-28-7-8-29(23-36(28)64-2)41(60)55-21-17-53(18-22-55)14-13-52-15-19-54(20-16-52)31-9-10-32-33(25-31)43(62)57(42(32)61)34-11-12-38(58)50-40(34)59/h7-10,23,25-26,30,34H,3-6,11-22,24,27H2,1-2H3,(H,50,58,59)
• InChIKey: NAGSLRSJCCSQHC-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 172.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
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 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177098390) is 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(C(=O)N2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NAGSLRSJCCSQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F2N10O7/c1-51-35-26-48-37(49-39(35)56(30-5-3-4-6-30)27-45(46,47)44(51)63)24-28-7-8-29(23-36(28)64-2)41(60)55-21-17-53(18-22-55)14-13-52-15-19-54(20-16-52)31-9-10-32-33(25-31)43(62)57(42(32)61)34-11-12-38(58)50-40(34)59/h7-10,23,25-26,30,34H,3-6,11-22,24,27H2,1-2H3,(H,50,58,59).

What are the key properties of 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 882.97 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-3-methoxybenzoyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177098390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).