N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide

C21H16ClFN4O2 — CID 90746942

IUPACN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
SMILESCn1c[n+]([O-])cc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN4O2/c1-25-13-26(29)12-20(25)21(28)27(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12-13H,11H2,1H3
InChIKeyALIGGIIORRBPQP-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.85
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide

N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide (PubChem CID 90746942) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
PubChem CID90746942
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC NameN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
SMILESCn1c[n+]([O-])cc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN4O2/c1-25-13-26(29)12-20(25)21(28)27(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12-13H,11H2,1H3
InChIKeyALIGGIIORRBPQP-UHFFFAOYSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 42638118
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]pyrazine-2-carboxamide
CID 59740752
[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel
CID 145462902
N-(3-chlorophenyl)-N-[(8-fluoroquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42618061
S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
CID 154155907
N-(chloromethyl)-N-(3-chlorophenyl)carbamoyl chloride
CID 21314741
3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide
CID 87708835
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 59740739
chloromethyl-(3-chlorophenyl)carbamothioic S-acid
CID 163836176
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide
CID 59740729
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]cyclopropanecarboxamide
CID 59740726

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide (CID 90746942) is N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide is Cn1c[n+]([O-])cc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide?
The InChIKey is ALIGGIIORRBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-25-13-26(29)12-20(25)21(28)27(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12-13H,11H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide?
N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide has a molecular weight of 410.84 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide is sourced from PubChem (CID 90746942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).