N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide

C30H31F2N5O2 — CID 52947897

IUPACN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1
InChIInChI=1S/C30H31F2N5O2/c1-19-33-28-10-7-23(32)15-29(28)37(19)26-16-24-8-9-25(17-26)36(24)13-11-27(20-4-2-6-22(31)14-20)34-30(38)21-5-3-12-35(39)18-21/h2-7,10,12,14-15,18,24-27H,8-9,11,13,16-17H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1
InChIKeyARTLFQFPRBQNBA-UEEAVMEZSA-N
MW531.61 g/mol
LogP4.99
Rot. Bonds7

About N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 52947897) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID52947897
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1
InChIInChI=1S/C30H31F2N5O2/c1-19-33-28-10-7-23(32)15-29(28)37(19)26-16-24-8-9-25(17-26)36(24)13-11-27(20-4-2-6-22(31)14-20)34-30(38)21-5-3-12-35(39)18-21/h2-7,10,12,14-15,18,24-27H,8-9,11,13,16-17H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1
InChIKeyARTLFQFPRBQNBA-UEEAVMEZSA-N
XLogP4.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 52947897) is N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide is Cc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is ARTLFQFPRBQNBA-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-19-33-28-10-7-23(32)15-29(28)37(19)26-16-24-8-9-25(17-26)36(24)13-11-27(20-4-2-6-22(31)14-20)34-30(38)21-5-3-12-35(39)18-21/h2-7,10,12,14-15,18,24-27H,8-9,11,13,16-17H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 52947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).