8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one

C23H19BrN2O — CID 102599752

IUPAC8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one
SMILESCc1ccccc1N1C(=O)c2cc(Br)ccc2N2CCc3ccccc3C21
InChIInChI=1S/C23H19BrN2O/c1-15-6-2-5-9-20(15)26-22-18-8-4-3-7-16(18)12-13-25(22)21-11-10-17(24)14-19(21)23(26)27/h2-11,14,22H,12-13H2,1H3
InChIKeyGXULJMSDJRVPAB-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.48
Rot. Bonds1

About 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one

8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one (PubChem CID 102599752) has the molecular formula C23H19BrN2O and a molecular weight of 419.32 g/mol. Its IUPAC name is 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one.

Molecular Properties

Compound Name8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one
PubChem CID102599752
Molecular FormulaC23H19BrN2O
Molecular Weight419.32 g/mol
Exact Mass418.07
IUPAC Name8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one
SMILESCc1ccccc1N1C(=O)c2cc(Br)ccc2N2CCc3ccccc3C21
InChIInChI=1S/C23H19BrN2O/c1-15-6-2-5-9-20(15)26-22-18-8-4-3-7-16(18)12-13-25(22)21-11-10-17(24)14-19(21)23(26)27/h2-11,14,22H,12-13H2,1H3
InChIKeyGXULJMSDJRVPAB-UHFFFAOYSA-N
XLogP5.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79272071
2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one
CID 83084687
(15S,19S)-17-(4-bromo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1312266
20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one
CID 51360865
(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
CID 95636207
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
12-(2-bromophenyl)-9-fluoro-6,11b-dihydroquinazolino[1,2-c][1,3]benzoxazin-13-one
CID 122203103
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 46253590
7-bromo-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114673081

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The IUPAC name of 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one (CID 102599752) is 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one.
What is the SMILES notation for 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The canonical SMILES for 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one is Cc1ccccc1N1C(=O)c2cc(Br)ccc2N2CCc3ccccc3C21.
What is the InChIKey of 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The InChIKey is GXULJMSDJRVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O/c1-15-6-2-5-9-20(15)26-22-18-8-4-3-7-16(18)12-13-25(22)21-11-10-17(24)14-19(21)23(26)27/h2-11,14,22H,12-13H2,1H3.
What are the key properties of 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one?
8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one has a molecular weight of 419.32 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one is sourced from PubChem (CID 102599752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).