3-butyl-7-fluoro-4-(18F)fluoroisoquinoline

C13H13F2N — CID 177413079

IUPAC3-butyl-7-fluoro-4-(18F)fluoroisoquinoline
SMILESCCCCc1ncc2cc(F)ccc2c1[18F]
InChIInChI=1S/C13H13F2N/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3/i15-1
InChIKeyQUELUTPCIVFDPH-HUYCHCPVSA-N
MW220.25 g/mol
LogP3.86
Rot. Bonds3

About 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline

3-butyl-7-fluoro-4-(18F)fluoroisoquinoline (PubChem CID 177413079) has the molecular formula C13H13F2N and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline.

Molecular Properties

Compound Name3-butyl-7-fluoro-4-(18F)fluoroisoquinoline
PubChem CID177413079
Molecular FormulaC13H13F2N
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-butyl-7-fluoro-4-(18F)fluoroisoquinoline
SMILESCCCCc1ncc2cc(F)ccc2c1[18F]
InChIInChI=1S/C13H13F2N/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3/i15-1
InChIKeyQUELUTPCIVFDPH-HUYCHCPVSA-N
XLogP3.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-butyl-4-fluoro-7-methoxyisoquinoline
CID 138975127
2-butoxy-7-fluorophenanthrene
CID 18377931
6-fluoro-2-propylquinoxaline
CID 144941009
2,3-dibutyl-6-fluoro-1-methylphosphindole
CID 164676835
4-butyl-6-fluoro-2-phenylquinoline
CID 141464456
2-[2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]ethyl]-5-heptylpyridine
CID 139873357
4-chloro-3-octylisoquinoline
CID 135041207
3-butyl-4-(2-methylprop-2-enyl)isoquinoline
CID 11287888
7-fluoro-4-prop-1-en-2-ylisoquinoline
CID 175783594
3-butylbenzo[g]quinoxaline
CID 156775499
5-ethyl-3-fluoro-2-heptylpyridine
CID 71032400
3-butyl-6-fluorochromen-2-one
CID 162411608

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline?
The IUPAC name of 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline (CID 177413079) is 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline.
What is the SMILES notation for 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline?
The canonical SMILES for 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline is CCCCc1ncc2cc(F)ccc2c1[18F].
What is the InChIKey of 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline?
The InChIKey is QUELUTPCIVFDPH-HUYCHCPVSA-N. The full InChI is InChI=1S/C13H13F2N/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3/i15-1.
What are the key properties of 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline?
3-butyl-7-fluoro-4-(18F)fluoroisoquinoline has a molecular weight of 220.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-fluoro-4-(18F)fluoroisoquinoline is sourced from PubChem (CID 177413079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).