6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline

C19H13F5N2 — CID 102346547

IUPAC6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2c3c(F)c(F)c(F)c(F)c3nn12
InChIInChI=1S/C19H13F5N2/c1-2-3-4-11-7-9-5-6-10(20)8-12(9)19-13-14(21)15(22)16(23)17(24)18(13)25-26(11)19/h5-8H,2-4H2,1H3
InChIKeyRAABLCKOGAWWRW-UHFFFAOYSA-N
MW364.32 g/mol
LogP5.68
Rot. Bonds3

About 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline

6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline (PubChem CID 102346547) has the molecular formula C19H13F5N2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline.

Molecular Properties

Compound Name6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline
PubChem CID102346547
Molecular FormulaC19H13F5N2
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2c3c(F)c(F)c(F)c(F)c3nn12
InChIInChI=1S/C19H13F5N2/c1-2-3-4-11-7-9-5-6-10(20)8-12(9)19-13-14(21)15(22)16(23)17(24)18(13)25-26(11)19/h5-8H,2-4H2,1H3
InChIKeyRAABLCKOGAWWRW-UHFFFAOYSA-N
XLogP5.68
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Nerispirdine
CID 3081185
1,4,5,7-tetramethyl-6-phenyl-6H-pyrrolo[3,4-d]pyridazine
CID 4874234
2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
Nerispirdine hydrochloride
CID 9818503
8-fluoro-10H-indeno[1,2-b]quinolin-11-amine
CID 10060655
11H-Indolo[3,2-c]cinnoline
CID 5742808
N-(4-fluorophenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 4187113
6-(3,4-dimethylphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
CID 804001
4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
2-(4-Fluorophenyl)-7-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836051
1-(2-Methylphenyl)-4-methyl-2,3-dihydropyrrolo[3,2-c]quinoline
CID 44366622
1-(2-fluorophenyl)-4,6-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline
CID 2816010

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline?
The IUPAC name of 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline (CID 102346547) is 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline.
What is the SMILES notation for 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline?
The canonical SMILES for 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline is CCCCc1cc2ccc(F)cc2c2c3c(F)c(F)c(F)c(F)c3nn12.
What is the InChIKey of 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline?
The InChIKey is RAABLCKOGAWWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2/c1-2-3-4-11-7-9-5-6-10(20)8-12(9)19-13-14(21)15(22)16(23)17(24)18(13)25-26(11)19/h5-8H,2-4H2,1H3.
What are the key properties of 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline?
6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline has a molecular weight of 364.32 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline is sourced from PubChem (CID 102346547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).