1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one

C17H12F3N5O2 — CID 58502398

IUPAC1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
SMILESO=C(N1CCCc2cccc(F)c21)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C17H12F3N5O2/c18-11-6-1-4-10-5-3-9-23(14(10)11)16(26)25-17(27)24(21-22-25)15-12(19)7-2-8-13(15)20/h1-2,4,6-8H,3,5,9H2
InChIKeyFANAMBIQBIKMPL-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.27
Rot. Bonds1

About 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one

1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one (PubChem CID 58502398) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
PubChem CID58502398
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Name1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
SMILESO=C(N1CCCc2cccc(F)c21)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C17H12F3N5O2/c18-11-6-1-4-10-5-3-9-23(14(10)11)16(26)25-17(27)24(21-22-25)15-12(19)7-2-8-13(15)20/h1-2,4,6-8H,3,5,9H2
InChIKeyFANAMBIQBIKMPL-UHFFFAOYSA-N
XLogP2.27
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one?
The IUPAC name of 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one (CID 58502398) is 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one is O=C(N1CCCc2cccc(F)c21)n1nnn(-c2c(F)cccc2F)c1=O.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one?
The InChIKey is FANAMBIQBIKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c18-11-6-1-4-10-5-3-9-23(14(10)11)16(26)25-17(27)24(21-22-25)15-12(19)7-2-8-13(15)20/h1-2,4,6-8H,3,5,9H2.
What are the key properties of 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one?
1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one has a molecular weight of 375.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one is sourced from PubChem (CID 58502398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).