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

C18H11ClFN3O3 — CID 8764285

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H11ClFN3O3/c19-14-9-11(20)5-6-12(14)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
InChIKeyNRJQHIAGXKKDCN-UHFFFAOYSA-N
MW371.76 g/mol
LogP3.07
Rot. Bonds4

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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate (PubChem CID 8764285) has the molecular formula C18H11ClFN3O3 and a molecular weight of 371.76 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
PubChem CID8764285
Molecular FormulaC18H11ClFN3O3
Molecular Weight371.76 g/mol
Exact Mass371.05
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H11ClFN3O3/c19-14-9-11(20)5-6-12(14)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
InChIKeyNRJQHIAGXKKDCN-UHFFFAOYSA-N
XLogP3.07
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate (CID 8764285) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate is N#CCn1c(COC(=O)c2ccc(F)cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate?
The InChIKey is NRJQHIAGXKKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O3/c19-14-9-11(20)5-6-12(14)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-chloro-4-fluorobenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate has a molecular weight of 371.76 g/mol, XLogP of 3.07, 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-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).