ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate

C23H24FN3O3 — CID 2958292

IUPACethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-21-25-20-6-4-3-5-19(20)22(28)27(21)18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3
InChIKeyKLXXPBMTGYQVKE-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.30
Rot. Bonds5

About ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 2958292) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID2958292
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Nameethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-21-25-20-6-4-3-5-19(20)22(28)27(21)18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3
InChIKeyKLXXPBMTGYQVKE-UHFFFAOYSA-N
XLogP3.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate (CID 2958292) is ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KLXXPBMTGYQVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-21-25-20-6-4-3-5-19(20)22(28)27(21)18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3.
What are the key properties of ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2958292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).