1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one

C17H13F2N5O2 — CID 86567267

IUPAC1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one
SMILESO=C(N1CCc2cc(F)ccc2C1)n1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C17H13F2N5O2/c18-13-2-1-3-15(9-13)23-17(26)24(21-20-23)16(25)22-7-6-11-8-14(19)5-4-12(11)10-22/h1-5,8-9H,6-7,10H2
InChIKeyPHIXBZZFKUXYRO-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.73
Rot. Bonds1

About 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one

1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one (PubChem CID 86567267) has the molecular formula C17H13F2N5O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one
PubChem CID86567267
Molecular FormulaC17H13F2N5O2
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one
SMILESO=C(N1CCc2cc(F)ccc2C1)n1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C17H13F2N5O2/c18-13-2-1-3-15(9-13)23-17(26)24(21-20-23)16(25)22-7-6-11-8-14(19)5-4-12(11)10-22/h1-5,8-9H,6-7,10H2
InChIKeyPHIXBZZFKUXYRO-UHFFFAOYSA-N
XLogP1.73
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.73
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-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one (CID 86567267) is 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one is O=C(N1CCc2cc(F)ccc2C1)n1nnn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one?
The InChIKey is PHIXBZZFKUXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O2/c18-13-2-1-3-15(9-13)23-17(26)24(21-20-23)16(25)22-7-6-11-8-14(19)5-4-12(11)10-22/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one?
1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one has a molecular weight of 357.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one is sourced from PubChem (CID 86567267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).