7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one

C25H21ClN2O2 — CID 54684819

IUPAC7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one
SMILESCN1Cc2ccccc2C(c2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)C1
InChIInChI=1S/C25H21ClN2O2/c1-28-13-17-5-2-3-8-19(17)21(14-28)15-6-4-7-16(11-15)23-24(29)20-10-9-18(26)12-22(20)27-25(23)30/h2-12,21H,13-14H2,1H3,(H2,27,29,30)
InChIKeyOTIMISDXHZDPRS-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.13
Rot. Bonds2

About 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one

7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one (PubChem CID 54684819) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one
PubChem CID54684819
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one
SMILESCN1Cc2ccccc2C(c2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)C1
InChIInChI=1S/C25H21ClN2O2/c1-28-13-17-5-2-3-8-19(17)21(14-28)15-6-4-7-16(11-15)23-24(29)20-10-9-18(26)12-22(20)27-25(23)30/h2-12,21H,13-14H2,1H3,(H2,27,29,30)
InChIKeyOTIMISDXHZDPRS-UHFFFAOYSA-N
XLogP5.13
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one?
The IUPAC name of 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one (CID 54684819) is 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one is CN1Cc2ccccc2C(c2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)C1.
What is the InChIKey of 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one?
The InChIKey is OTIMISDXHZDPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-28-13-17-5-2-3-8-19(17)21(14-28)15-6-4-7-16(11-15)23-24(29)20-10-9-18(26)12-22(20)27-25(23)30/h2-12,21H,13-14H2,1H3,(H2,27,29,30).
What are the key properties of 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one?
7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one has a molecular weight of 416.91 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one is sourced from PubChem (CID 54684819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).