methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate

C23H24FN3O3 — CID 53200456

IUPACmethyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCC(C)CC3)nc2c1
InChIInChI=1S/C23H24FN3O3/c1-15-9-11-26(12-10-15)23-25-20-13-17(22(29)30-2)5-8-19(20)21(28)27(23)14-16-3-6-18(24)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyLEKMVPYLDGUPFG-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.61
Rot. Bonds4

About methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate (PubChem CID 53200456) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
PubChem CID53200456
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCC(C)CC3)nc2c1
InChIInChI=1S/C23H24FN3O3/c1-15-9-11-26(12-10-15)23-25-20-13-17(22(29)30-2)5-8-19(20)21(28)27(23)14-16-3-6-18(24)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyLEKMVPYLDGUPFG-UHFFFAOYSA-N
XLogP3.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate (CID 53200456) is methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCC(C)CC3)nc2c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is LEKMVPYLDGUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-15-9-11-26(12-10-15)23-25-20-13-17(22(29)30-2)5-8-19(20)21(28)27(23)14-16-3-6-18(24)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53200456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).