9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene

C17H21FN2 — CID 134292067

IUPAC9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
SMILESCCCCC(C)C1C2=C(F)CC=CC=C2c2cncn21
InChIInChI=1S/C17H21FN2/c1-3-4-7-12(2)17-16-13(8-5-6-9-14(16)18)15-10-19-11-20(15)17/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeyYVDJLLFQSJKIDR-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.83
Rot. Bonds4

About 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene

9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene (PubChem CID 134292067) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene.

Molecular Properties

Compound Name9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
PubChem CID134292067
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
SMILESCCCCC(C)C1C2=C(F)CC=CC=C2c2cncn21
InChIInChI=1S/C17H21FN2/c1-3-4-7-12(2)17-16-13(8-5-6-9-14(16)18)15-10-19-11-20(15)17/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeyYVDJLLFQSJKIDR-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile
CID 66885895
4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 66885896
5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 70822346
5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 70822381
4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89434641
(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
CID 130250600
5-(2-cyclohexyl-2-fluoroethyl)-7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazole
CID 130300415
7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 130455671
6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 130455674
5-(2-cyclohexyl-2-fluoroethyl)-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 130455684
12-Fluoro-7-(9-fluorononyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,9,11-tetraene
CID 132218373
6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluoro-4-methylcyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 132218385

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene?
The IUPAC name of 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene (CID 134292067) is 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene.
What is the SMILES notation for 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene?
The canonical SMILES for 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene is CCCCC(C)C1C2=C(F)CC=CC=C2c2cncn21.
What is the InChIKey of 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene?
The InChIKey is YVDJLLFQSJKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-3-4-7-12(2)17-16-13(8-5-6-9-14(16)18)15-10-19-11-20(15)17/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3.
What are the key properties of 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene?
9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene has a molecular weight of 272.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene is sourced from PubChem (CID 134292067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).