4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

C21H22N2O — CID 46830943

IUPAC4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(C)c1C
InChIInChI=1S/C21H22N2O/c1-12-10-16(11-13(2)14(12)3)19-18-9-8-15-6-4-5-7-17(15)20(18)23-21(24)22-19/h4-7,10-11,19H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyLGNDXWFKNXMLCH-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.32
Rot. Bonds1

About 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 46830943) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID46830943
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(C)c1C
InChIInChI=1S/C21H22N2O/c1-12-10-16(11-13(2)14(12)3)19-18-9-8-15-6-4-5-7-17(15)20(18)23-21(24)22-19/h4-7,10-11,19H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyLGNDXWFKNXMLCH-UHFFFAOYSA-N
XLogP4.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 46830943) is 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is Cc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(C)c1C.
What is the InChIKey of 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is LGNDXWFKNXMLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-12-10-16(11-13(2)14(12)3)19-18-9-8-15-6-4-5-7-17(15)20(18)23-21(24)22-19/h4-7,10-11,19H,8-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 318.42 g/mol, XLogP of 4.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 46830943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).