(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one

C24H22ClNO3 — CID 984276

IUPAC(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C24H22ClNO3/c1-15-8-10-17(11-9-15)26-23(27)13-16-12-21(28-2)22(29-3)14-19(16)24(26)18-6-4-5-7-20(18)25/h4-12,14,24H,13H2,1-3H3/t24-/m1/s1
InChIKeyACCOSPAJIRPKGH-XMMPIXPASA-N
MW407.90 g/mol
LogP5.34
Rot. Bonds4

About (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one

(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 984276) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID984276
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C24H22ClNO3/c1-15-8-10-17(11-9-15)26-23(27)13-16-12-21(28-2)22(29-3)14-19(16)24(26)18-6-4-5-7-20(18)25/h4-12,14,24H,13H2,1-3H3/t24-/m1/s1
InChIKeyACCOSPAJIRPKGH-XMMPIXPASA-N
XLogP5.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 92670297
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 743951
7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438149
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 166752962

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 984276) is (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(c1ccc(C)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is ACCOSPAJIRPKGH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-15-8-10-17(11-9-15)26-23(27)13-16-12-21(28-2)22(29-3)14-19(16)24(26)18-6-4-5-7-20(18)25/h4-12,14,24H,13H2,1-3H3/t24-/m1/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 407.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 984276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).