(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

C20H20F2N2O2 — CID 95096226

IUPAC(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N2O2/c1-2-7-24-18(25)10-14-5-3-4-6-17(14)19(24)20(26)23-12-13-8-15(21)11-16(22)9-13/h3-6,8-9,11,19H,2,7,10,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyBBKVEJSGQMYRIO-LJQANCHMSA-N
MW358.39 g/mol
LogP3.12
Rot. Bonds5

About (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096226) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096226
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N2O2/c1-2-7-24-18(25)10-14-5-3-4-6-17(14)19(24)20(26)23-12-13-8-15(21)11-16(22)9-13/h3-6,8-9,11,19H,2,7,10,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyBBKVEJSGQMYRIO-LJQANCHMSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147599
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
(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)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (CID 95096226) is (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is BBKVEJSGQMYRIO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-2-7-24-18(25)10-14-5-3-4-6-17(14)19(24)20(26)23-12-13-8-15(21)11-16(22)9-13/h3-6,8-9,11,19H,2,7,10,12H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).