(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C20H20ClFN2O2 — CID 95101695

IUPAC(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-2-18(25)24-10-9-13-5-3-4-6-16(13)19(24)20(26)23-12-14-7-8-15(22)11-17(14)21/h3-8,11,19H,2,9-10,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyKNMDQAZYJTTZEH-LJQANCHMSA-N
MW374.84 g/mol
LogP3.63
Rot. Bonds4

About (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 95101695) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID95101695
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-2-18(25)24-10-9-13-5-3-4-6-16(13)19(24)20(26)23-12-14-7-8-15(22)11-17(14)21/h3-8,11,19H,2,9-10,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyKNMDQAZYJTTZEH-LJQANCHMSA-N
XLogP3.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096129
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096128
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 46830010
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71463306
2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838143

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 95101695) is (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is KNMDQAZYJTTZEH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-2-18(25)24-10-9-13-5-3-4-6-16(13)19(24)20(26)23-12-14-7-8-15(22)11-17(14)21/h3-8,11,19H,2,9-10,12H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 374.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 95101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).