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

C19H17BrN2O2 — CID 45274910

IUPAC4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCC1CC2=C(NC(=O)NC2c2ccc(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C19H17BrN2O2/c1-10-8-14-17(11-6-7-16(23)15(20)9-11)21-19(24)22-18(14)13-5-3-2-4-12(10)13/h2-7,9-10,17,23H,8H2,1H3,(H2,21,22,24)
InChIKeyYCLJXUBKLRXEKU-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.43
Rot. Bonds1

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

4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 45274910) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID45274910
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCC1CC2=C(NC(=O)NC2c2ccc(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C19H17BrN2O2/c1-10-8-14-17(11-6-7-16(23)15(20)9-11)21-19(24)22-18(14)13-5-3-2-4-12(10)13/h2-7,9-10,17,23H,8H2,1H3,(H2,21,22,24)
InChIKeyYCLJXUBKLRXEKU-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 45274910) is 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is CC1CC2=C(NC(=O)NC2c2ccc(O)c(Br)c2)c2ccccc21.
What is the InChIKey of 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is YCLJXUBKLRXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-10-8-14-17(11-6-7-16(23)15(20)9-11)21-19(24)22-18(14)13-5-3-2-4-12(10)13/h2-7,9-10,17,23H,8H2,1H3,(H2,21,22,24).
What are the key properties of 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 385.26 g/mol, XLogP of 4.43, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 45274910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).