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

C18H11F2N3O3 — CID 7951565

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C18H11F2N3O3/c19-11-5-6-12(14(20)9-11)18(25)26-10-16-22-15-4-2-1-3-13(15)17(24)23(16)8-7-21/h1-6,9H,8,10H2
InChIKeyNQTANKPSINBRGI-UHFFFAOYSA-N
MW355.30 g/mol
LogP2.56
Rot. Bonds4

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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate (PubChem CID 7951565) has the molecular formula C18H11F2N3O3 and a molecular weight of 355.30 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate
PubChem CID7951565
Molecular FormulaC18H11F2N3O3
Molecular Weight355.30 g/mol
Exact Mass355.08
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C18H11F2N3O3/c19-11-5-6-12(14(20)9-11)18(25)26-10-16-22-15-4-2-1-3-13(15)17(24)23(16)8-7-21/h1-6,9H,8,10H2
InChIKeyNQTANKPSINBRGI-UHFFFAOYSA-N
XLogP2.56
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 52.56
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 2,4-difluorobenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate (CID 7951565) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate is N#CCn1c(COC(=O)c2ccc(F)cc2F)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate?
The InChIKey is NQTANKPSINBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O3/c19-11-5-6-12(14(20)9-11)18(25)26-10-16-22-15-4-2-1-3-13(15)17(24)23(16)8-7-21/h1-6,9H,8,10H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate has a molecular weight of 355.30 g/mol, XLogP of 2.56, 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 2,4-difluorobenzoate is sourced from PubChem (CID 7951565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).