4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one

C22H18N2O — CID 134310742

IUPAC4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one
SMILESCn1cc(-c2cccc(N)c2)c2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C22H18N2O/c1-24-14-21(17-8-5-9-18(23)12-17)20-13-16(10-11-19(20)22(24)25)15-6-3-2-4-7-15/h2-14H,23H2,1H3
InChIKeyBXNJPRRNAJBFEC-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.45
Rot. Bonds2

About 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one

4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one (PubChem CID 134310742) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one
PubChem CID134310742
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one
SMILESCn1cc(-c2cccc(N)c2)c2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C22H18N2O/c1-24-14-21(17-8-5-9-18(23)12-17)20-13-16(10-11-19(20)22(24)25)15-6-3-2-4-7-15/h2-14H,23H2,1H3
InChIKeyBXNJPRRNAJBFEC-UHFFFAOYSA-N
XLogP4.45
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenyl)-6-fluoro-2-methylisoquinolin-1-one
CID 134310818
6-chloro-2-methyl-4-phenylisoquinolin-1-one
CID 139653195
4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
CID 118021689
4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
CID 134310761
2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
CID 118021552
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
CID 134310849
N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
CID 159919013
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
CID 170838821
4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one
CID 134258771
3-[2-(2-phenylphenyl)phenyl]aniline
CID 172502206
boric acid;3-phenylaniline
CID 175929728

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one?
The IUPAC name of 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one (CID 134310742) is 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one.
What is the SMILES notation for 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one?
The canonical SMILES for 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one is Cn1cc(-c2cccc(N)c2)c2cc(-c3ccccc3)ccc2c1=O.
What is the InChIKey of 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one?
The InChIKey is BXNJPRRNAJBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-24-14-21(17-8-5-9-18(23)12-17)20-13-16(10-11-19(20)22(24)25)15-6-3-2-4-7-15/h2-14H,23H2,1H3.
What are the key properties of 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one?
4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one has a molecular weight of 326.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one is sourced from PubChem (CID 134310742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).