[10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C54H61FN4O8 — CID 5099149

About [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

[10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (PubChem CID 5099149) has the molecular formula C54H61FN4O8 and a molecular weight of 913.10 g/mol. Its IUPAC name is [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• PubChem CID: 5099149
• Molecular Formula: C54H61FN4O8
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.45
• IUPAC Name: [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C54H61FN4O8/c1-5-29-64-54-48(59(35-38-19-23-41(55)24-20-38)51(62)39-21-17-36(33-56)18-22-39)32-46(58-67-53(2,3)4)44-30-40(15-9-11-27-60)43(16-10-12-28-61)49(50(44)54)45-31-42(25-26-47(45)66-54)65-52(63)57-34-37-13-7-6-8-14-37/h5-8,13-14,17-26,30-31,40,43,48-50,60-61H,1,9-12,15-16,27-29,32,34-35H2,2-4H3,(H,57,63)
• InChIKey: CEYQBKDCPOXTPX-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 162.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.10
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The IUPAC name of [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (CID 5099149) is [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

What is the SMILES notation for [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The canonical SMILES for [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The InChIKey is CEYQBKDCPOXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61FN4O8/c1-5-29-64-54-48(59(35-38-19-23-41(55)24-20-38)51(62)39-21-17-36(33-56)18-22-39)32-46(58-67-53(2,3)4)44-30-40(15-9-11-27-60)43(16-10-12-28-61)49(50(44)54)45-31-42(25-26-47(45)66-54)65-52(63)57-34-37-13-7-6-8-14-37/h5-8,13-14,17-26,30-31,40,43,48-50,60-61H,1,9-12,15-16,27-29,32,34-35H2,2-4H3,(H,57,63).

What are the key properties of [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

[10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate has a molecular weight of 913.10 g/mol, XLogP of 9.76, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is sourced from PubChem (CID 5099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).