[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate

C17H22FN7O4 — CID 130221706

IUPAC[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)ON1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C17H22FN7O4/c1-3-21(4-2)17(28)29-23-10-8-22(9-11-23)15(26)25-16(27)24(19-20-25)14-7-5-6-13(18)12-14/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyDUOIOCJQXHQTGO-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.55
Rot. Bonds4

About [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate

[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate (PubChem CID 130221706) has the molecular formula C17H22FN7O4 and a molecular weight of 407.41 g/mol. Its IUPAC name is [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate
PubChem CID130221706
Molecular FormulaC17H22FN7O4
Molecular Weight407.41 g/mol
Exact Mass407.17
IUPAC Name[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)ON1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C17H22FN7O4/c1-3-21(4-2)17(28)29-23-10-8-22(9-11-23)15(26)25-16(27)24(19-20-25)14-7-5-6-13(18)12-14/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyDUOIOCJQXHQTGO-UHFFFAOYSA-N
XLogP0.55
TPSA105.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate (CID 130221706) is [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate is CCN(CC)C(=O)ON1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1.
What is the InChIKey of [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate?
The InChIKey is DUOIOCJQXHQTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7O4/c1-3-21(4-2)17(28)29-23-10-8-22(9-11-23)15(26)25-16(27)24(19-20-25)14-7-5-6-13(18)12-14/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate?
[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate has a molecular weight of 407.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate is sourced from PubChem (CID 130221706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).