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

C55H63F3N10O9 — CID 156865682

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCCCCCCc3cccc(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/C55H63F3N10O9/c1-65-42-30-60-54(64-48(42)67(36-15-7-8-16-36)32-55(57,58)53(65)75)62-40-28-39(56)38(27-44(40)76-2)49(71)61-35-21-24-66(25-22-35)23-9-5-3-4-6-12-33-13-10-14-34(26-33)29-59-46(70)31-77-43-18-11-17-37-47(43)52(74)68(51(37)73)41-19-20-45(69)63-50(41)72/h10-11,13-14,17-18,26-28,30,35-36,41H,3-9,12,15-16,19-25,29,31-32H2,1-2H3,(H,59,70)(H,61,71)(H,60,62,64)(H,63,69,72)
InChIKeyHZPIZSBLVRXQDB-UHFFFAOYSA-N
MW1065.16 g/mol
LogP6.21
Rot. Bonds20

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865682) has the molecular formula C55H63F3N10O9 and a molecular weight of 1065.16 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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID156865682
Molecular FormulaC55H63F3N10O9
Molecular Weight1065.16 g/mol
Exact Mass1064.47
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCCCCCCc3cccc(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/C55H63F3N10O9/c1-65-42-30-60-54(64-48(42)67(36-15-7-8-16-36)32-55(57,58)53(65)75)62-40-28-39(56)38(27-44(40)76-2)49(71)61-35-21-24-66(25-22-35)23-9-5-3-4-6-12-33-13-10-14-34(26-33)29-59-46(70)31-77-43-18-11-17-37-47(43)52(74)68(51(37)73)41-19-20-45(69)63-50(41)72/h10-11,13-14,17-18,26-28,30,35-36,41H,3-9,12,15-16,19-25,29,31-32H2,1-2H3,(H,59,70)(H,61,71)(H,60,62,64)(H,63,69,72)
InChIKeyHZPIZSBLVRXQDB-UHFFFAOYSA-N
XLogP6.21
TPSA224.81 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.16
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[1-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865682) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCCCCCCc3cccc(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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is HZPIZSBLVRXQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63F3N10O9/c1-65-42-30-60-54(64-48(42)67(36-15-7-8-16-36)32-55(57,58)53(65)75)62-40-28-39(56)38(27-44(40)76-2)49(71)61-35-21-24-66(25-22-35)23-9-5-3-4-6-12-33-13-10-14-34(26-33)29-59-46(70)31-77-43-18-11-17-37-47(43)52(74)68(51(37)73)41-19-20-45(69)63-50(41)72/h10-11,13-14,17-18,26-28,30,35-36,41H,3-9,12,15-16,19-25,29,31-32H2,1-2H3,(H,59,70)(H,61,71)(H,60,62,64)(H,63,69,72).
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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 1065.16 g/mol, XLogP of 6.21, 20 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-[7-[3-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]phenyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).