[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C24H19FN4O3 — CID 4785382

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O3/c1-15-13-20(16(2)29(15)18-9-7-17(25)8-10-18)24(31)32-14-22-27-21-6-4-3-5-19(21)23(30)28(22)12-11-26/h3-10,13H,12,14H2,1-2H3
InChIKeyNKJPYTIBVBDWFF-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.82
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4785382) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4785382
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O3/c1-15-13-20(16(2)29(15)18-9-7-17(25)8-10-18)24(31)32-14-22-27-21-6-4-3-5-19(21)23(30)28(22)12-11-26/h3-10,13H,12,14H2,1-2H3
InChIKeyNKJPYTIBVBDWFF-UHFFFAOYSA-N
XLogP3.82
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2374138
Isonicotinic acid, 2-(2-methyl-4-oxo-3,4-dihydro-3-quinazolinyl)ethyl ester
CID 39829
[2-(2-Cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4986219
ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate
CID 139230258
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 9110806
[2-(Dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2458246
Ethyl 1-{2-[(4-fluorophenyl)carbamoyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4451694
Ethyl 1-{2-[(3-fluorophenyl)carbamoyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4620058
ethyl 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 46374693
ethyl 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 46374700
benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 53258907
[6-[2-[3-(2-Chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]-2-pyridinyl]methyl 2-(diethylamino)acetate
CID 53758261

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4785382) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NKJPYTIBVBDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-15-13-20(16(2)29(15)18-9-7-17(25)8-10-18)24(31)32-14-22-27-21-6-4-3-5-19(21)23(30)28(22)12-11-26/h3-10,13H,12,14H2,1-2H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4785382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).