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

C19H18ClFN2O2 — CID 95096128

IUPAC(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O2/c1-2-23-17(24)9-12-5-3-4-6-15(12)18(23)19(25)22-11-13-7-8-14(21)10-16(13)20/h3-8,10,18H,2,9,11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyCMXIVWLQKOWUCY-SFHVURJKSA-N
MW360.82 g/mol
LogP3.24
Rot. Bonds4

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

(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096128) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096128
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O2/c1-2-23-17(24)9-12-5-3-4-6-15(12)18(23)19(25)22-11-13-7-8-14(21)10-16(13)20/h3-8,10,18H,2,9,11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyCMXIVWLQKOWUCY-SFHVURJKSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.24
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)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101695
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxoimidazolidine-4-carboxamide
CID 71461565
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1R)-N-cycloheptyl-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096121
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096128) is (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is CCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is CMXIVWLQKOWUCY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-2-23-17(24)9-12-5-3-4-6-15(12)18(23)19(25)22-11-13-7-8-14(21)10-16(13)20/h3-8,10,18H,2,9,11H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).