4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide

C56H56F2N4O9 — CID 6634466

IUPAC4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESC=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32
InChIInChI=1S/C56H56F2N4O9/c1-2-29-69-56-52(61(34-38-15-21-43(57)22-16-38)55(65)40-19-13-37(33-59)14-20-40)32-50(60-70-35-39-17-23-44(24-18-39)62(66)67)47-30-41(9-5-7-27-63)46(11-6-8-28-64)53(54(47)56)48-31-45(25-26-51(48)71-56)68-36-42-10-3-4-12-49(42)58/h2-4,10,12-26,30-31,41,46,52-54,63-64H,1,5-9,11,27-29,32,34-36H2/t41-,46+,52-,53+,54+,56+/m0/s1
InChIKeyHLFWEKHMDKTEEU-ZBCZLWJBSA-N
MW967.08 g/mol
LogP10.50
Rot. Bonds22

About 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 6634466) has the molecular formula C56H56F2N4O9 and a molecular weight of 967.08 g/mol. Its IUPAC name is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID6634466
Molecular FormulaC56H56F2N4O9
Molecular Weight967.08 g/mol
Exact Mass966.40
IUPAC Name4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESC=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32
InChIInChI=1S/C56H56F2N4O9/c1-2-29-69-56-52(61(34-38-15-21-43(57)22-16-38)55(65)40-19-13-37(33-59)14-20-40)32-50(60-70-35-39-17-23-44(24-18-39)62(66)67)47-30-41(9-5-7-27-63)46(11-6-8-28-64)53(54(47)56)48-31-45(25-26-51(48)71-56)68-36-42-10-3-4-12-49(42)58/h2-4,10,12-26,30-31,41,46,52-54,63-64H,1,5-9,11,27-29,32,34-36H2/t41-,46+,52-,53+,54+,56+/m0/s1
InChIKeyHLFWEKHMDKTEEU-ZBCZLWJBSA-N
XLogP10.50
TPSA176.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.08
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
CID 6627519
N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
CID 4298143
ethyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
CID 4273589
(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6634048
N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-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-10-yl]benzamide
CID 3411311
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
CID 6633033
4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3905269
[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
CID 3940445
4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 6632319
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-propylbenzamide
CID 6630277
N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6626251
N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-methylbenzamide
CID 4517200

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 6634466) is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32.
What is the InChIKey of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is HLFWEKHMDKTEEU-ZBCZLWJBSA-N. The full InChI is InChI=1S/C56H56F2N4O9/c1-2-29-69-56-52(61(34-38-15-21-43(57)22-16-38)55(65)40-19-13-37(33-59)14-20-40)32-50(60-70-35-39-17-23-44(24-18-39)62(66)67)47-30-41(9-5-7-27-63)46(11-6-8-28-64)53(54(47)56)48-31-45(25-26-51(48)71-56)68-36-42-10-3-4-12-49(42)58/h2-4,10,12-26,30-31,41,46,52-54,63-64H,1,5-9,11,27-29,32,34-36H2/t41-,46+,52-,53+,54+,56+/m0/s1.
What are the key properties of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 967.08 g/mol, XLogP of 10.50, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 6634466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).