2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one

C23H17ClN2O — CID 90885437

IUPAC2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one
SMILESCN1c2[nH]c(=O)c3ccc(Cl)cc3c2C(c2ccccc2)=C2C=CC=CC21
InChIInChI=1S/C23H17ClN2O/c1-26-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)21-18-13-15(24)11-12-16(18)23(27)25-22(21)26/h2-13,19H,1H3,(H,25,27)
InChIKeyZSCVNJJZDDOADQ-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.93
Rot. Bonds1

About 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one

2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one (PubChem CID 90885437) has the molecular formula C23H17ClN2O and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one
PubChem CID90885437
Molecular FormulaC23H17ClN2O
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one
SMILESCN1c2[nH]c(=O)c3ccc(Cl)cc3c2C(c2ccccc2)=C2C=CC=CC21
InChIInChI=1S/C23H17ClN2O/c1-26-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)21-18-13-15(24)11-12-16(18)23(27)25-22(21)26/h2-13,19H,1H3,(H,25,27)
InChIKeyZSCVNJJZDDOADQ-UHFFFAOYSA-N
XLogP4.93
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one?
The IUPAC name of 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one (CID 90885437) is 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one.
What is the SMILES notation for 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one?
The canonical SMILES for 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one is CN1c2[nH]c(=O)c3ccc(Cl)cc3c2C(c2ccccc2)=C2C=CC=CC21.
What is the InChIKey of 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one?
The InChIKey is ZSCVNJJZDDOADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O/c1-26-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)21-18-13-15(24)11-12-16(18)23(27)25-22(21)26/h2-13,19H,1H3,(H,25,27).
What are the key properties of 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one?
2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one has a molecular weight of 372.86 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-12-phenyl-6,7a-dihydroisoquinolino[3,4-b]quinolin-5-one is sourced from PubChem (CID 90885437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).