(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H20FN3O — CID 46972732

IUPAC(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCCc1nc2ccc(F)cc2[nH]1)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20FN3O/c19-13-5-6-15-16(10-13)22-17(21-15)2-1-7-20-18(23)14-9-11-3-4-12(14)8-11/h3-6,10-12,14H,1-2,7-9H2,(H,20,23)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyJCGPCZMICPADSZ-MBNYWOFBSA-N
MW313.38 g/mol
LogP2.96
Rot. Bonds5

About (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 46972732) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID46972732
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCCc1nc2ccc(F)cc2[nH]1)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20FN3O/c19-13-5-6-15-16(10-13)22-17(21-15)2-1-7-20-18(23)14-9-11-3-4-12(14)8-11/h3-6,10-12,14H,1-2,7-9H2,(H,20,23)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyJCGPCZMICPADSZ-MBNYWOFBSA-N
XLogP2.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187076
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3-methylsulfanylpropanamide
CID 91781034
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
4,4-difluoro-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 146084625
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 162625615
(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
CID 129399604
2-(dimethylcarbamoylamino)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]acetamide
CID 90650123
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 131945376
2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]acetamide
CID 90653183

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 46972732) is (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCCc1nc2ccc(F)cc2[nH]1)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is JCGPCZMICPADSZ-MBNYWOFBSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-13-5-6-15-16(10-13)22-17(21-15)2-1-7-20-18(23)14-9-11-3-4-12(14)8-11/h3-6,10-12,14H,1-2,7-9H2,(H,20,23)(H,21,22)/t11-,12+,14-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 46972732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).