4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide

C49H51F3N10O9 — CID 156865580

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3cccc(CNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C49H51F3N10O9/c1-59-36-23-54-48(58-42(36)61(30-9-3-4-10-30)26-49(51,52)47(59)69)56-34-21-33(50)32(20-38(34)70-2)43(65)55-29-15-17-60(18-16-29)24-28-8-5-7-27(19-28)22-53-40(64)25-71-37-12-6-11-31-41(37)46(68)62(45(31)67)35-13-14-39(63)57-44(35)66/h5-8,11-12,19-21,23,29-30,35H,3-4,9-10,13-18,22,24-26H2,1-2H3,(H,53,64)(H,55,65)(H,54,56,58)(H,57,63,66)
InChIKeyZZCOJXHKRPMWSH-UHFFFAOYSA-N
MW981.00 g/mol
LogP4.22
Rot. Bonds14

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865580) has the molecular formula C49H51F3N10O9 and a molecular weight of 981.00 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-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID156865580
Molecular FormulaC49H51F3N10O9
Molecular Weight981.00 g/mol
Exact Mass980.38
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3cccc(CNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C49H51F3N10O9/c1-59-36-23-54-48(58-42(36)61(30-9-3-4-10-30)26-49(51,52)47(59)69)56-34-21-33(50)32(20-38(34)70-2)43(65)55-29-15-17-60(18-16-29)24-28-8-5-7-27(19-28)22-53-40(64)25-71-37-12-6-11-31-41(37)46(68)62(45(31)67)35-13-14-39(63)57-44(35)66/h5-8,11-12,19-21,23,29-30,35H,3-4,9-10,13-18,22,24-26H2,1-2H3,(H,53,64)(H,55,65)(H,54,56,58)(H,57,63,66)
InChIKeyZZCOJXHKRPMWSH-UHFFFAOYSA-N
XLogP4.22
TPSA224.81 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.00
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865580) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(Cc3cccc(CNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is ZZCOJXHKRPMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51F3N10O9/c1-59-36-23-54-48(58-42(36)61(30-9-3-4-10-30)26-49(51,52)47(59)69)56-34-21-33(50)32(20-38(34)70-2)43(65)55-29-15-17-60(18-16-29)24-28-8-5-7-27(19-28)22-53-40(64)25-71-37-12-6-11-31-41(37)46(68)62(45(31)67)35-13-14-39(63)57-44(35)66/h5-8,11-12,19-21,23,29-30,35H,3-4,9-10,13-18,22,24-26H2,1-2H3,(H,53,64)(H,55,65)(H,54,56,58)(H,57,63,66).
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-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-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-[1-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 981.00 g/mol, XLogP of 4.22, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-[[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).