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

C18H12FN3O3 — CID 8612409

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H12FN3O3/c19-13-5-3-4-12(10-13)18(24)25-11-16-21-15-7-2-1-6-14(15)17(23)22(16)9-8-20/h1-7,10H,9,11H2
InChIKeyKBDURSZZOTVONO-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.42
Rot. Bonds4

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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate (PubChem CID 8612409) 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 3-fluorobenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate
PubChem CID8612409
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H12FN3O3/c19-13-5-3-4-12(10-13)18(24)25-11-16-21-15-7-2-1-6-14(15)17(23)22(16)9-8-20/h1-7,10H,9,11H2
InChIKeyKBDURSZZOTVONO-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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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate (CID 8612409) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate is N#CCn1c(COC(=O)c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate?
The InChIKey is KBDURSZZOTVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-13-5-3-4-12(10-13)18(24)25-11-16-21-15-7-2-1-6-14(15)17(23)22(16)9-8-20/h1-7,10H,9,11H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-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 3-fluorobenzoate is sourced from PubChem (CID 8612409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).