[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate

C18H12FN3O3 — CID 7789493

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H12FN3O3/c19-13-7-5-12(6-8-13)18(24)25-11-16-21-15-4-2-1-3-14(15)17(23)22(16)10-9-20/h1-8H,10-11H2
InChIKeyUOLNFAQGRZUSSE-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.42
Rot. Bonds4

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate (PubChem CID 7789493) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate
PubChem CID7789493
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H12FN3O3/c19-13-7-5-12(6-8-13)18(24)25-11-16-21-15-4-2-1-3-14(15)17(23)22(16)10-9-20/h1-8H,10-11H2
InChIKeyUOLNFAQGRZUSSE-UHFFFAOYSA-N
XLogP2.42
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
2-Morpholin-4-yl-3,1-benzoxazin-4-one
CID 10889772
Methyl 2-(4-oxoquinazolin-3(4H)-yl)benzoate
CID 317906
Methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
CID 644885
ethyl 4-[(4-oxo-3(4H)-quinazolinyl)methyl]benzoate
CID 977664
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2458080
(3-fluorophenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2549282
ethyl 3-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate
CID 3242109
[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135401309
2-(Diethylamino)ethyl 2-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate--hydrogen chloride (1/1)
CID 17482
Benzoic acid, 3-methyl-2-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, 2-(diethylamino)ethyl ester, monohydrochloride
CID 17484
Benzoic acid, 4-methyl-3-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, 2-(diethylamino)ethyl ester, monohydrochloride
CID 17486

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate (CID 7789493) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate is N#CCn1c(COC(=O)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate?
The InChIKey is UOLNFAQGRZUSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-13-7-5-12(6-8-13)18(24)25-11-16-21-15-4-2-1-3-14(15)17(23)22(16)10-9-20/h1-8H,10-11H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate has a molecular weight of 337.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 7789493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).