1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide

C20H16ClFN2O — CID 55621998

IUPAC1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide
SMILESO=C(c1cc2ccccc2c(Cl)n1)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H16ClFN2O/c21-19-16-7-3-1-5-13(16)11-18(23-19)20(25)24(15-9-10-15)12-14-6-2-4-8-17(14)22/h1-8,11,15H,9-10,12H2
InChIKeyKHHBAPSLLUCVHH-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.83
Rot. Bonds4

About 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide

1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide (PubChem CID 55621998) has the molecular formula C20H16ClFN2O and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide
PubChem CID55621998
Molecular FormulaC20H16ClFN2O
Molecular Weight354.81 g/mol
Exact Mass354.09
IUPAC Name1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide
SMILESO=C(c1cc2ccccc2c(Cl)n1)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H16ClFN2O/c21-19-16-7-3-1-5-13(16)11-18(23-19)20(25)24(15-9-10-15)12-14-6-2-4-8-17(14)22/h1-8,11,15H,9-10,12H2
InChIKeyKHHBAPSLLUCVHH-UHFFFAOYSA-N
XLogP4.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 103803267
6-bromo-N-cyclopropyl-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 103874178
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66375709
1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
CID 115649159
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119691625
4-acetyl-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 24560758
N-cyclopropyl-2-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013693
N-cyclopropyl-4-fluoro-N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 36746307
7-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 34577677
1-N,4-N-dicyclopropyl-1-N,4-N-bis[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 134013706
N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylnaphthalene-1-carboxamide
CID 22567004
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide (CID 55621998) is 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide is O=C(c1cc2ccccc2c(Cl)n1)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide?
The InChIKey is KHHBAPSLLUCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O/c21-19-16-7-3-1-5-13(16)11-18(23-19)20(25)24(15-9-10-15)12-14-6-2-4-8-17(14)22/h1-8,11,15H,9-10,12H2.
What are the key properties of 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide?
1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide has a molecular weight of 354.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-cyclopropyl-N-[(2-fluorophenyl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 55621998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).