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

C17H12BrFN2O3 — CID 135612269

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12BrFN2O3/c1-9(24-17(23)12-8-10(18)6-7-13(12)19)15-20-14-5-3-2-4-11(14)16(22)21-15/h2-9H,1H3,(H,20,21,22)/t9-/m1/s1
InChIKeyMAUTUNJTRNZZHK-SECBINFHSA-N
MW391.20 g/mol
LogP3.74
Rot. Bonds3

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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate (PubChem CID 135612269) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
PubChem CID135612269
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12BrFN2O3/c1-9(24-17(23)12-8-10(18)6-7-13(12)19)15-20-14-5-3-2-4-11(14)16(22)21-15/h2-9H,1H3,(H,20,21,22)/t9-/m1/s1
InChIKeyMAUTUNJTRNZZHK-SECBINFHSA-N
XLogP3.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(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
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652
[(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
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate (CID 135612269) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1F)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is MAUTUNJTRNZZHK-SECBINFHSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-9(24-17(23)12-8-10(18)6-7-13(12)19)15-20-14-5-3-2-4-11(14)16(22)21-15/h2-9H,1H3,(H,20,21,22)/t9-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 391.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 135612269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).