(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid

C9H8BFN2O3 — CID 166092343

IUPAC(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid
SMILESCc1nc2cc(B(O)O)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C9H8BFN2O3/c1-4-12-8-3-6(10(15)16)7(11)2-5(8)9(14)13-4/h2-3,15-16H,1H3,(H,12,13,14)
InChIKeyFUIRDVZFFLJEJM-UHFFFAOYSA-N
MW221.98 g/mol
LogP-0.95
Rot. Bonds1

About (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid

(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid (PubChem CID 166092343) has the molecular formula C9H8BFN2O3 and a molecular weight of 221.98 g/mol. Its IUPAC name is (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid.

Molecular Properties

Compound Name(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid
PubChem CID166092343
Molecular FormulaC9H8BFN2O3
Molecular Weight221.98 g/mol
Exact Mass222.06
IUPAC Name(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid
SMILESCc1nc2cc(B(O)O)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C9H8BFN2O3/c1-4-12-8-3-6(10(15)16)7(11)2-5(8)9(14)13-4/h2-3,15-16H,1H3,(H,12,13,14)
InChIKeyFUIRDVZFFLJEJM-UHFFFAOYSA-N
XLogP-0.95
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.98
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
6-(dimethylamino)-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 165489014
ethane;2-methyl-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
CID 142217588
2,6,9-trimethyl-3H-pyrazino[2,3-g]quinazoline-4,7,8-trione
CID 156537248
7-iodo-2-methyl-3H-quinazolin-4-one
CID 135742316
CID 177158828
CID 177158828
6,7-dimethoxy-2-methyl-3H-quinazolin-4-one;6-hydroxy-7-methoxy-2-methyl-3H-quinazolin-4-one;methane
CID 158479470
6-iodo-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135428135
6-methoxy-2-methyl-3H-quinazolin-4-one
CID 135449497
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
1,6-dimethyl-7H-[1,3]oxazolo[4,5-g]quinazoline-2,8-dione
CID 156548217

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid?
The IUPAC name of (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid (CID 166092343) is (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid.
What is the SMILES notation for (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid?
The canonical SMILES for (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid is Cc1nc2cc(B(O)O)c(F)cc2c(=O)[nH]1.
What is the InChIKey of (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid?
The InChIKey is FUIRDVZFFLJEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BFN2O3/c1-4-12-8-3-6(10(15)16)7(11)2-5(8)9(14)13-4/h2-3,15-16H,1H3,(H,12,13,14).
What are the key properties of (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid?
(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid has a molecular weight of 221.98 g/mol, XLogP of -0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid is sourced from PubChem (CID 166092343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).