ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate

C24H26FN3O4 — CID 145011254

IUPACethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)
InChIKeyZYKGPZCLGUYTEM-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.50
Rot. Bonds6

About ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate

ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate (PubChem CID 145011254) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
PubChem CID145011254
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)
InChIKeyZYKGPZCLGUYTEM-UHFFFAOYSA-N
XLogP2.50
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate (CID 145011254) is ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate is CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate?
The InChIKey is ZYKGPZCLGUYTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31).
What are the key properties of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate?
ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 145011254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).