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

C18H15BrN2O — CID 3275189

IUPAC4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESO=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H15BrN2O/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)
InChIKeyXTIBAFMYLAETDT-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.16
Rot. Bonds1

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

4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 3275189) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID3275189
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESO=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H15BrN2O/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)
InChIKeyXTIBAFMYLAETDT-UHFFFAOYSA-N
XLogP4.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 3275189) is 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1.
What is the InChIKey of 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is XTIBAFMYLAETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22).
What are the key properties of 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 355.24 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 3275189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).