3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide

C21H17ClFN4O2+ — CID 87708835

IUPAC3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide
SMILESC[N+]1(c2cccc(Cl)c2)C=NC=C1C(=O)NCc1c[n+]([O-])cc2c(F)cccc12
InChIInChI=1S/C21H16ClFN4O2/c1-27(16-5-2-4-15(22)8-16)13-24-10-20(27)21(28)25-9-14-11-26(29)12-18-17(14)6-3-7-19(18)23/h2-8,10-13H,9H2,1H3/p+1
InChIKeyZDUGZNWXOPRKMW-UHFFFAOYSA-O
MW411.84 g/mol
LogP3.40
Rot. Bonds4

About 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide

3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide (PubChem CID 87708835) has the molecular formula C21H17ClFN4O2+ and a molecular weight of 411.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide
PubChem CID87708835
Molecular FormulaC21H17ClFN4O2+
Molecular Weight411.84 g/mol
Exact Mass411.10
IUPAC Name3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide
SMILESC[N+]1(c2cccc(Cl)c2)C=NC=C1C(=O)NCc1c[n+]([O-])cc2c(F)cccc12
InChIInChI=1S/C21H16ClFN4O2/c1-27(16-5-2-4-15(22)8-16)13-24-10-20(27)21(28)25-9-14-11-26(29)12-18-17(14)6-3-7-19(18)23/h2-8,10-13H,9H2,1H3/p+1
InChIKeyZDUGZNWXOPRKMW-UHFFFAOYSA-O
XLogP3.40
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25050549
N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
CID 90746942
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5-(3-chloroanilino)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
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CID 47161047
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784391
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 90676827
6-chloro-N-[(2-fluorophenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205279
2-(3-chlorophenyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 110780207
N-[(3-chlorophenyl)methyl]-3,4,5-trifluorobenzamide
CID 63188835

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide (CID 87708835) is 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide is C[N+]1(c2cccc(Cl)c2)C=NC=C1C(=O)NCc1c[n+]([O-])cc2c(F)cccc12.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide?
The InChIKey is ZDUGZNWXOPRKMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClFN4O2/c1-27(16-5-2-4-15(22)8-16)13-24-10-20(27)21(28)25-9-14-11-26(29)12-18-17(14)6-3-7-19(18)23/h2-8,10-13H,9H2,1H3/p+1.
What are the key properties of 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide?
3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide has a molecular weight of 411.84 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide is sourced from PubChem (CID 87708835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).