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

C48H50F3N11O9 — CID 156865564

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3cncc(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/C48H50F3N11O9/c1-59-35-22-54-47(58-41(35)61(29-6-3-4-7-29)25-48(50,51)46(59)69)56-33-18-32(49)31(17-37(33)70-2)42(65)55-28-12-14-60(15-13-28)23-27-16-26(19-52-20-27)21-53-39(64)24-71-36-9-5-8-30-40(36)45(68)62(44(30)67)34-10-11-38(63)57-43(34)66/h5,8-9,16-20,22,28-29,34H,3-4,6-7,10-15,21,23-25H2,1-2H3,(H,53,64)(H,55,65)(H,54,56,58)(H,57,63,66)
InChIKeyOFYNMFWLKKLUMU-UHFFFAOYSA-N
MW981.99 g/mol
LogP3.61
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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865564) has the molecular formula C48H50F3N11O9 and a molecular weight of 981.99 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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID156865564
Molecular FormulaC48H50F3N11O9
Molecular Weight981.99 g/mol
Exact Mass981.37
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(Cc3cncc(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/C48H50F3N11O9/c1-59-35-22-54-47(58-41(35)61(29-6-3-4-7-29)25-48(50,51)46(59)69)56-33-18-32(49)31(17-37(33)70-2)42(65)55-28-12-14-60(15-13-28)23-27-16-26(19-52-20-27)21-53-39(64)24-71-36-9-5-8-30-40(36)45(68)62(44(30)67)34-10-11-38(63)57-43(34)66/h5,8-9,16-20,22,28-29,34H,3-4,6-7,10-15,21,23-25H2,1-2H3,(H,53,64)(H,55,65)(H,54,56,58)(H,57,63,66)
InChIKeyOFYNMFWLKKLUMU-UHFFFAOYSA-N
XLogP3.61
TPSA237.70 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.99
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide with MolForge

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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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865564) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(Cc3cncc(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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is OFYNMFWLKKLUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F3N11O9/c1-59-35-22-54-47(58-41(35)61(29-6-3-4-7-29)25-48(50,51)46(59)69)56-33-18-32(49)31(17-37(33)70-2)42(65)55-28-12-14-60(15-13-28)23-27-16-26(19-52-20-27)21-53-39(64)24-71-36-9-5-8-30-40(36)45(68)62(44(30)67)34-10-11-38(63)57-43(34)66/h5,8-9,16-20,22,28-29,34H,3-4,6-7,10-15,21,23-25H2,1-2H3,(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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 981.99 g/mol, XLogP of 3.61, 14 rotatable bonds, 4 hydrogen bond donors, and 15 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-[[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).