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

C41H44F3N9O9 — CID 156865706

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C41H44F3N9O9/c1-51-28-19-47-40(50-34(28)52(22-9-4-5-10-22)21-41(43,44)39(51)60)48-26-18-25(42)24(17-30(26)61-2)35(56)46-16-7-3-6-15-45-32(55)20-62-29-12-8-11-23-33(29)38(59)53(37(23)58)27-13-14-31(54)49-36(27)57/h8,11-12,17-19,22,27H,3-7,9-10,13-16,20-21H2,1-2H3,(H,45,55)(H,46,56)(H,47,48,50)(H,49,54,57)
InChIKeyGUZVEBCOZRMIBF-UHFFFAOYSA-N
MW863.85 g/mol
LogP3.23
Rot. Bonds15

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865706) has the molecular formula C41H44F3N9O9 and a molecular weight of 863.85 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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide
PubChem CID156865706
Molecular FormulaC41H44F3N9O9
Molecular Weight863.85 g/mol
Exact Mass863.32
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C41H44F3N9O9/c1-51-28-19-47-40(50-34(28)52(22-9-4-5-10-22)21-41(43,44)39(51)60)48-26-18-25(42)24(17-30(26)61-2)35(56)46-16-7-3-6-15-45-32(55)20-62-29-12-8-11-23-33(29)38(59)53(37(23)58)27-13-14-31(54)49-36(27)57/h8,11-12,17-19,22,27H,3-7,9-10,13-16,20-21H2,1-2H3,(H,45,55)(H,46,56)(H,47,48,50)(H,49,54,57)
InChIKeyGUZVEBCOZRMIBF-UHFFFAOYSA-N
XLogP3.23
TPSA221.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.85
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide (CID 156865706) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide?
The InChIKey is GUZVEBCOZRMIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N9O9/c1-51-28-19-47-40(50-34(28)52(22-9-4-5-10-22)21-41(43,44)39(51)60)48-26-18-25(42)24(17-30(26)61-2)35(56)46-16-7-3-6-15-45-32(55)20-62-29-12-8-11-23-33(29)38(59)53(37(23)58)27-13-14-31(54)49-36(27)57/h8,11-12,17-19,22,27H,3-7,9-10,13-16,20-21H2,1-2H3,(H,45,55)(H,46,56)(H,47,48,50)(H,49,54,57).
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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide has a molecular weight of 863.85 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 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-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).