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

C24H26FN3O4 — CID 118857832

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(11-10-18(20)16-6-5-7-17(25)14-16)12-13-28-22(29)19-8-3-4-9-21(19)26-24(28)31/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,26,31)/t18-,20-/m1/s1
InChIKeyKCMWIEJEKPYCET-UYAOXDASSA-N
MW439.49 g/mol
LogP2.50
Rot. Bonds6

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

Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate (PubChem CID 118857832) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound NameEthyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate
PubChem CID118857832
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(11-10-18(20)16-6-5-7-17(25)14-16)12-13-28-22(29)19-8-3-4-9-21(19)26-24(28)31/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,26,31)/t18-,20-/m1/s1
InChIKeyKCMWIEJEKPYCET-UYAOXDASSA-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 (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate?
The IUPAC name of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate (CID 118857832) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(F)c1.
What is the InChIKey of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate?
The InChIKey is KCMWIEJEKPYCET-UYAOXDASSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(11-10-18(20)16-6-5-7-17(25)14-16)12-13-28-22(29)19-8-3-4-9-21(19)26-24(28)31/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,26,31)/t18-,20-/m1/s1.
What are the key properties of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate?
Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-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 (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 118857832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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