[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C20H14FN3O3 — CID 8663857

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESN#CCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H14FN3O3/c21-15-8-5-14(6-9-15)7-10-19(25)27-13-18-23-17-4-2-1-3-16(17)20(26)24(18)12-11-22/h1-10H,12-13H2/b10-7+
InChIKeyGNFUAZPCBMIMAA-JXMROGBWSA-N
MW363.35 g/mol
LogP2.82
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8663857) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8663857
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESN#CCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H14FN3O3/c21-15-8-5-14(6-9-15)7-10-19(25)27-13-18-23-17-4-2-1-3-16(17)20(26)24(18)12-11-22/h1-10H,12-13H2/b10-7+
InChIKeyGNFUAZPCBMIMAA-JXMROGBWSA-N
XLogP2.82
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476796
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212017
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 18225512
[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 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[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-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16569411

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8663857) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate is N#CCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GNFUAZPCBMIMAA-JXMROGBWSA-N. The full InChI is InChI=1S/C20H14FN3O3/c21-15-8-5-14(6-9-15)7-10-19(25)27-13-18-23-17-4-2-1-3-16(17)20(26)24(18)12-11-22/h1-10H,12-13H2/b10-7+.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 363.35 g/mol, XLogP of 2.82, 5 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 (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8663857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).