4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

C21H22N2O2 — CID 123516679

IUPAC4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCOc1cccc2c1CCC1C2=NC(=O)NC1c1ccc(C)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-12-7-8-14(11-13(12)2)19-17-10-9-15-16(5-4-6-18(15)25-3)20(17)23-21(24)22-19/h4-8,11,17,19H,9-10H2,1-3H3,(H,22,24)
InChIKeyDKHOCCBFKRJGCY-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.13
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (PubChem CID 123516679) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
PubChem CID123516679
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCOc1cccc2c1CCC1C2=NC(=O)NC1c1ccc(C)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-12-7-8-14(11-13(12)2)19-17-10-9-15-16(5-4-6-18(15)25-3)20(17)23-21(24)22-19/h4-8,11,17,19H,9-10H2,1-3H3,(H,22,24)
InChIKeyDKHOCCBFKRJGCY-UHFFFAOYSA-N
XLogP4.13
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one with MolForge

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Related Compounds

4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123958823
4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123565422
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
7-methoxy-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
CID 115107521
8-methoxy-1-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 135041499
6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
CID 170919807
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 175226392
2-(4-methoxy-3-methylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 17407034
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (CID 123516679) is 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is COc1cccc2c1CCC1C2=NC(=O)NC1c1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The InChIKey is DKHOCCBFKRJGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-12-7-8-14(11-13(12)2)19-17-10-9-15-16(5-4-6-18(15)25-3)20(17)23-21(24)22-19/h4-8,11,17,19H,9-10H2,1-3H3,(H,22,24).
What are the key properties of 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one has a molecular weight of 334.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 123516679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).