[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate

C17H13BrN2O4 — CID 135582951

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-9(24-17(23)12-8-10(18)6-7-14(12)21)15-19-13-5-3-2-4-11(13)16(22)20-15/h2-9,21H,1H3,(H,19,20,22)/t9-/m1/s1
InChIKeyQWSAMWZGOIRUCS-SECBINFHSA-N
MW389.21 g/mol
LogP3.31
Rot. Bonds3

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 135582951) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
PubChem CID135582951
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-9(24-17(23)12-8-10(18)6-7-14(12)21)15-19-13-5-3-2-4-11(13)16(22)20-15/h2-9,21H,1H3,(H,19,20,22)/t9-/m1/s1
InChIKeyQWSAMWZGOIRUCS-SECBINFHSA-N
XLogP3.31
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 135612269
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate
CID 136843458
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate (CID 135582951) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is QWSAMWZGOIRUCS-SECBINFHSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-9(24-17(23)12-8-10(18)6-7-14(12)21)15-19-13-5-3-2-4-11(13)16(22)20-15/h2-9,21H,1H3,(H,19,20,22)/t9-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 389.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 135582951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).