(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C19H19FN2O2 — CID 95096122

IUPAC(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-2-22-17(23)11-14-5-3-4-6-16(14)18(22)19(24)21-12-13-7-9-15(20)10-8-13/h3-10,18H,2,11-12H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyDRKBJBCZMOKPNL-SFHVURJKSA-N
MW326.37 g/mol
LogP2.59
Rot. Bonds4

About (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096122) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096122
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-2-22-17(23)11-14-5-3-4-6-16(14)18(22)19(24)21-12-13-7-9-15(20)10-8-13/h3-10,18H,2,11-12H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyDRKBJBCZMOKPNL-SFHVURJKSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(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
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147599
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1R)-N-cycloheptyl-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096121

Frequently Asked Questions

What is the IUPAC name of (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096122) is (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is CCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is DRKBJBCZMOKPNL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-2-22-17(23)11-14-5-3-4-6-16(14)18(22)19(24)21-12-13-7-9-15(20)10-8-13/h3-10,18H,2,11-12H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).