N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide

C30H31F2N5O2 — CID 52946705

IUPACN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1cccc(F)c1
InChIInChI=1S/C30H31F2N5O2/c1-19-33-28-16-23(32)5-8-29(28)37(19)26-17-24-6-7-25(18-26)36(24)14-11-27(21-3-2-4-22(31)15-21)34-30(38)20-9-12-35(39)13-10-20/h2-5,8-10,12-13,15-16,24-27H,6-7,11,14,17-18H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1
InChIKeyVJCWDBQSPPXKCG-UEEAVMEZSA-N
MW531.61 g/mol
LogP4.99
Rot. Bonds7

About N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 52946705) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID52946705
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1cccc(F)c1
InChIInChI=1S/C30H31F2N5O2/c1-19-33-28-16-23(32)5-8-29(28)37(19)26-17-24-6-7-25(18-26)36(24)14-11-27(21-3-2-4-22(31)15-21)34-30(38)20-9-12-35(39)13-10-20/h2-5,8-10,12-13,15-16,24-27H,6-7,11,14,17-18H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1
InChIKeyVJCWDBQSPPXKCG-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-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 52946705) is N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is Cc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is VJCWDBQSPPXKCG-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-19-33-28-16-23(32)5-8-29(28)37(19)26-17-24-6-7-25(18-26)36(24)14-11-27(21-3-2-4-22(31)15-21)34-30(38)20-9-12-35(39)13-10-20/h2-5,8-10,12-13,15-16,24-27H,6-7,11,14,17-18H2,1H3,(H,34,38)/t24-,25+,26?,27-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-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-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 52946705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).