4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

C19H16Br2N2O2 — CID 123565422

IUPAC4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCOc1c(Br)cc(C2NC(=O)N=C3c4ccccc4CCC32)cc1Br
InChIInChI=1S/C19H16Br2N2O2/c1-25-18-14(20)8-11(9-15(18)21)16-13-7-6-10-4-2-3-5-12(10)17(13)23-19(24)22-16/h2-5,8-9,13,16H,6-7H2,1H3,(H,22,24)
InChIKeyVTNLCWRJQNZDAU-UHFFFAOYSA-N
MW464.16 g/mol
LogP5.04
Rot. Bonds2

About 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (PubChem CID 123565422) has the molecular formula C19H16Br2N2O2 and a molecular weight of 464.16 g/mol. Its IUPAC name is 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
PubChem CID123565422
Molecular FormulaC19H16Br2N2O2
Molecular Weight464.16 g/mol
Exact Mass461.96
IUPAC Name4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCOc1c(Br)cc(C2NC(=O)N=C3c4ccccc4CCC32)cc1Br
InChIInChI=1S/C19H16Br2N2O2/c1-25-18-14(20)8-11(9-15(18)21)16-13-7-6-10-4-2-3-5-12(10)17(13)23-19(24)22-16/h2-5,8-9,13,16H,6-7H2,1H3,(H,22,24)
InChIKeyVTNLCWRJQNZDAU-UHFFFAOYSA-N
XLogP5.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.16
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123958823
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123516679
6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
CID 170919807
4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
CID 123970487
3-pyridin-4-yl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 152764541
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314
4-(3,3a,4,5-tetrahydro-2H-benzo[g]indazol-3-yl)-N,N-dimethylaniline
CID 10517706
7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 134107340
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43612746
1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one
CID 78112026
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597304

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (CID 123565422) is 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is COc1c(Br)cc(C2NC(=O)N=C3c4ccccc4CCC32)cc1Br.
What is the InChIKey of 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The InChIKey is VTNLCWRJQNZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O2/c1-25-18-14(20)8-11(9-15(18)21)16-13-7-6-10-4-2-3-5-12(10)17(13)23-19(24)22-16/h2-5,8-9,13,16H,6-7H2,1H3,(H,22,24).
What are the key properties of 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one has a molecular weight of 464.16 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 123565422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).