tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate

C14H14BrFN2O3 — CID 59283408

IUPACtert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(F)c(CBr)cc2c1=O
InChIInChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-7-17-11-5-10(16)8(6-15)4-9(11)12(18)19/h4-5,7H,6H2,1-3H3
InChIKeyYPRVFHDOHKWRNL-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.21
Rot. Bonds1

About tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate

tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate (PubChem CID 59283408) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
PubChem CID59283408
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Nametert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(F)c(CBr)cc2c1=O
InChIInChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-7-17-11-5-10(16)8(6-15)4-9(11)12(18)19/h4-5,7H,6H2,1-3H3
InChIKeyYPRVFHDOHKWRNL-UHFFFAOYSA-N
XLogP3.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59490948
tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
CID 147126599
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
CID 158555932
7-fluoro-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]quinazolin-4-one
CID 75454548
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazo[4,5-b]pyridin-6-yl]tin
CID 141207711
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?
The IUPAC name of tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate (CID 59283408) is tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?
The canonical SMILES for tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate is CC(C)(C)OC(=O)n1cnc2cc(F)c(CBr)cc2c1=O.
What is the InChIKey of tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?
The InChIKey is YPRVFHDOHKWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-7-17-11-5-10(16)8(6-15)4-9(11)12(18)19/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?
tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate has a molecular weight of 357.18 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate is sourced from PubChem (CID 59283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).