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

C54H62F3N11O9 — CID 156865806

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[7-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCCCCCCc3cncc(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/C54H62F3N11O9/c1-65-41-29-60-53(64-47(41)67(35-12-7-8-13-35)31-54(56,57)52(65)75)62-39-25-38(55)37(24-43(39)76-2)48(71)61-34-18-21-66(22-19-34)20-9-5-3-4-6-11-32-23-33(27-58-26-32)28-59-45(70)30-77-42-15-10-14-36-46(42)51(74)68(50(36)73)40-16-17-44(69)63-49(40)72/h10,14-15,23-27,29,34-35,40H,3-9,11-13,16-22,28,30-31H2,1-2H3,(H,59,70)(H,61,71)(H,60,62,64)(H,63,69,72)
InChIKeyIMZCJIURDVNECJ-UHFFFAOYSA-N
MW1066.15 g/mol
LogP5.61
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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865806) has the molecular formula C54H62F3N11O9 and a molecular weight of 1066.15 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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID156865806
Molecular FormulaC54H62F3N11O9
Molecular Weight1066.15 g/mol
Exact Mass1065.47
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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(CCCCCCCc3cncc(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/C54H62F3N11O9/c1-65-41-29-60-53(64-47(41)67(35-12-7-8-13-35)31-54(56,57)52(65)75)62-39-25-38(55)37(24-43(39)76-2)48(71)61-34-18-21-66(22-19-34)20-9-5-3-4-6-11-32-23-33(27-58-26-32)28-59-45(70)30-77-42-15-10-14-36-46(42)51(74)68(50(36)73)40-16-17-44(69)63-49(40)72/h10,14-15,23-27,29,34-35,40H,3-9,11-13,16-22,28,30-31H2,1-2H3,(H,59,70)(H,61,71)(H,60,62,64)(H,63,69,72)
InChIKeyIMZCJIURDVNECJ-UHFFFAOYSA-N
XLogP5.61
TPSA237.70 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.15
LogP ≤ 55.61
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'}

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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865806) 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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCCCCCCc3cncc(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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is IMZCJIURDVNECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62F3N11O9/c1-65-41-29-60-53(64-47(41)67(35-12-7-8-13-35)31-54(56,57)52(65)75)62-39-25-38(55)37(24-43(39)76-2)48(71)61-34-18-21-66(22-19-34)20-9-5-3-4-6-11-32-23-33(27-58-26-32)28-59-45(70)30-77-42-15-10-14-36-46(42)51(74)68(50(36)73)40-16-17-44(69)63-49(40)72/h10,14-15,23-27,29,34-35,40H,3-9,11-13,16-22,28,30-31H2,1-2H3,(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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]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-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 1066.15 g/mol, XLogP of 5.61, 20 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-[7-[5-[[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]methyl]-3-pyridinyl]heptyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).