3-butyl-4-fluoro-7-methoxyisoquinoline

C14H16FNO — CID 138975127

IUPAC3-butyl-4-fluoro-7-methoxyisoquinoline
SMILESCCCCc1ncc2cc(OC)ccc2c1F
InChIInChI=1S/C14H16FNO/c1-3-4-5-13-14(15)12-7-6-11(17-2)8-10(12)9-16-13/h6-9H,3-5H2,1-2H3
InChIKeyRGFCGAXHDVIVPW-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.73
Rot. Bonds4

About 3-butyl-4-fluoro-7-methoxyisoquinoline

3-butyl-4-fluoro-7-methoxyisoquinoline (PubChem CID 138975127) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-butyl-4-fluoro-7-methoxyisoquinoline.

Molecular Properties

Compound Name3-butyl-4-fluoro-7-methoxyisoquinoline
PubChem CID138975127
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name3-butyl-4-fluoro-7-methoxyisoquinoline
SMILESCCCCc1ncc2cc(OC)ccc2c1F
InChIInChI=1S/C14H16FNO/c1-3-4-5-13-14(15)12-7-6-11(17-2)8-10(12)9-16-13/h6-9H,3-5H2,1-2H3
InChIKeyRGFCGAXHDVIVPW-UHFFFAOYSA-N
XLogP3.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-butyl-7-fluoro-4-(18F)fluoroisoquinoline
CID 177413079
3-fluoro-7-methoxyisoquinoline
CID 131700060
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
1,2-dibutyl-4-methoxybenzene
CID 153315966
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1,2-difluoro-4-methoxybenzene;ethane;pentane
CID 144721710
6-methoxy-2-methylquinazoline
CID 54578216
4,7-dimethoxyisoquinoline-3-carboxylic acid
CID 22923779
2-butoxy-7-fluorophenanthrene
CID 18377931
2-(2-fluoro-4-methoxyphenyl)-5-pentylpyridine
CID 19101339
1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
CID 139853811
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-fluoro-7-methoxyisoquinoline?
The IUPAC name of 3-butyl-4-fluoro-7-methoxyisoquinoline (CID 138975127) is 3-butyl-4-fluoro-7-methoxyisoquinoline.
What is the SMILES notation for 3-butyl-4-fluoro-7-methoxyisoquinoline?
The canonical SMILES for 3-butyl-4-fluoro-7-methoxyisoquinoline is CCCCc1ncc2cc(OC)ccc2c1F.
What is the InChIKey of 3-butyl-4-fluoro-7-methoxyisoquinoline?
The InChIKey is RGFCGAXHDVIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-3-4-5-13-14(15)12-7-6-11(17-2)8-10(12)9-16-13/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-butyl-4-fluoro-7-methoxyisoquinoline?
3-butyl-4-fluoro-7-methoxyisoquinoline has a molecular weight of 233.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-fluoro-7-methoxyisoquinoline is sourced from PubChem (CID 138975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).