(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H17ClF2N2O — CID 92769135

IUPAC(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1F)N1CCc2ccccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C22H17ClF2N2O/c23-18-8-4-3-7-17(18)21-16-6-2-1-5-14(16)11-12-27(21)22(28)26-20-13-15(24)9-10-19(20)25/h1-10,13,21H,11-12H2,(H,26,28)/t21-/m1/s1
InChIKeySKVDKABOUXMLKA-OAQYLSRUSA-N
MW398.84 g/mol
LogP5.80
Rot. Bonds2

About (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 92769135) has the molecular formula C22H17ClF2N2O and a molecular weight of 398.84 g/mol. Its IUPAC name is (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID92769135
Molecular FormulaC22H17ClF2N2O
Molecular Weight398.84 g/mol
Exact Mass398.10
IUPAC Name(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1F)N1CCc2ccccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C22H17ClF2N2O/c23-18-8-4-3-7-17(18)21-16-6-2-1-5-14(16)11-12-27(21)22(28)26-20-13-15(24)9-10-19(20)25/h1-10,13,21H,11-12H2,(H,26,28)/t21-/m1/s1
InChIKeySKVDKABOUXMLKA-OAQYLSRUSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768228
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92769029
(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92773258
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487
1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 46095662
(1R)-N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769413

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 92769135) is (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cc(F)ccc1F)N1CCc2ccccc2[C@@H]1c1ccccc1Cl.
What is the InChIKey of (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SKVDKABOUXMLKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClF2N2O/c23-18-8-4-3-7-17(18)21-16-6-2-1-5-14(16)11-12-27(21)22(28)26-20-13-15(24)9-10-19(20)25/h1-10,13,21H,11-12H2,(H,26,28)/t21-/m1/s1.
What are the key properties of (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 398.84 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 92769135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).