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

C44H49F3N10O10 — CID 156865666

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C44H49F3N10O10/c1-54-31-20-49-43(53-37(31)56(25-6-3-4-7-25)23-44(46,47)42(54)64)51-29-19-28(45)27(18-33(29)65-2)38(60)50-24-12-14-55(21-24)15-17-66-16-13-48-35(59)22-67-32-9-5-8-26-36(32)41(63)57(40(26)62)30-10-11-34(58)52-39(30)61/h5,8-9,18-20,24-25,30H,3-4,6-7,10-17,21-23H2,1-2H3,(H,48,59)(H,50,60)(H,49,51,53)(H,52,58,61)
InChIKeyJGMJZVCNTNYVLU-UHFFFAOYSA-N
MW934.93 g/mol
LogP2.15
Rot. Bonds16

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865666) has the molecular formula C44H49F3N10O10 and a molecular weight of 934.93 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-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-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-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
PubChem CID156865666
Molecular FormulaC44H49F3N10O10
Molecular Weight934.93 g/mol
Exact Mass934.36
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C44H49F3N10O10/c1-54-31-20-49-43(53-37(31)56(25-6-3-4-7-25)23-44(46,47)42(54)64)51-29-19-28(45)27(18-33(29)65-2)38(60)50-24-12-14-55(21-24)15-17-66-16-13-48-35(59)22-67-32-9-5-8-26-36(32)41(63)57(40(26)62)30-10-11-34(58)52-39(30)61/h5,8-9,18-20,24-25,30H,3-4,6-7,10-17,21-23H2,1-2H3,(H,48,59)(H,50,60)(H,49,51,53)(H,52,58,61)
InChIKeyJGMJZVCNTNYVLU-UHFFFAOYSA-N
XLogP2.15
TPSA234.04 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.93
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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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-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (CID 156865666) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is JGMJZVCNTNYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F3N10O10/c1-54-31-20-49-43(53-37(31)56(25-6-3-4-7-25)23-44(46,47)42(54)64)51-29-19-28(45)27(18-33(29)65-2)38(60)50-24-12-14-55(21-24)15-17-66-16-13-48-35(59)22-67-32-9-5-8-26-36(32)41(63)57(40(26)62)30-10-11-34(58)52-39(30)61/h5,8-9,18-20,24-25,30H,3-4,6-7,10-17,21-23H2,1-2H3,(H,48,59)(H,50,60)(H,49,51,53)(H,52,58,61).
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-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]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-[1-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 934.93 g/mol, XLogP of 2.15, 16 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-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).