N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

C47H51F3N6O5 — CID 139518369

IUPACN-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
SMILESCC(C)(CC(=O)CCCCc1nc2cc3c(cc2n1C1CCC1)C1CC1CC(F)O3)OC1CC(n2c(NC(=O)CC(C)(O)c3cccc(F)c3)nc3cc(F)c(C#N)cc32)C1
InChIInChI=1S/C47H51F3N6O5/c1-46(2,23-32(57)12-4-5-13-43-52-38-22-41-35(34-14-26(34)16-42(50)60-41)20-40(38)55(43)30-10-7-11-30)61-33-18-31(19-33)56-39-15-27(25-51)36(49)21-37(39)53-45(56)54-44(58)24-47(3,59)28-8-6-9-29(48)17-28/h6,8-9,15,17,20-22,26,30-31,33-34,42,59H,4-5,7,10-14,16,18-19,23-24H2,1-3H3,(H,53,54,58)
InChIKeyUAHMOIKBXUAGEI-UHFFFAOYSA-N
MW836.96 g/mol
LogP9.55
Rot. Bonds15

About N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (PubChem CID 139518369) has the molecular formula C47H51F3N6O5 and a molecular weight of 836.96 g/mol. Its IUPAC name is N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound NameN-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
PubChem CID139518369
Molecular FormulaC47H51F3N6O5
Molecular Weight836.96 g/mol
Exact Mass836.39
IUPAC NameN-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
SMILESCC(C)(CC(=O)CCCCc1nc2cc3c(cc2n1C1CCC1)C1CC1CC(F)O3)OC1CC(n2c(NC(=O)CC(C)(O)c3cccc(F)c3)nc3cc(F)c(C#N)cc32)C1
InChIInChI=1S/C47H51F3N6O5/c1-46(2,23-32(57)12-4-5-13-43-52-38-22-41-35(34-14-26(34)16-42(50)60-41)20-40(38)55(43)30-10-7-11-30)61-33-18-31(19-33)56-39-15-27(25-51)36(49)21-37(39)53-45(56)54-44(58)24-47(3,59)28-8-6-9-29(48)17-28/h6,8-9,15,17,20-22,26,30-31,33-34,42,59H,4-5,7,10-14,16,18-19,23-24H2,1-3H3,(H,53,54,58)
InChIKeyUAHMOIKBXUAGEI-UHFFFAOYSA-N
XLogP9.55
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.96
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (CID 139518369) is N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is CC(C)(CC(=O)CCCCc1nc2cc3c(cc2n1C1CCC1)C1CC1CC(F)O3)OC1CC(n2c(NC(=O)CC(C)(O)c3cccc(F)c3)nc3cc(F)c(C#N)cc32)C1.
What is the InChIKey of N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is UAHMOIKBXUAGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F3N6O5/c1-46(2,23-32(57)12-4-5-13-43-52-38-22-41-35(34-14-26(34)16-42(50)60-41)20-40(38)55(43)30-10-7-11-30)61-33-18-31(19-33)56-39-15-27(25-51)36(49)21-37(39)53-45(56)54-44(58)24-47(3,59)28-8-6-9-29(48)17-28/h6,8-9,15,17,20-22,26,30-31,33-34,42,59H,4-5,7,10-14,16,18-19,23-24H2,1-3H3,(H,53,54,58).
What are the key properties of N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 836.96 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 139518369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).