methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate

C19H26FNO3 — CID 135391123

IUPACmethyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate
SMILESCOC(=O)CCCCCCC(F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H26FNO3/c1-24-18(22)11-5-3-2-4-10-17(20)19(23)21-13-12-15-8-6-7-9-16(15)14-21/h6-9,17H,2-5,10-14H2,1H3
InChIKeyLEZLAKHDLWODPH-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.42
Rot. Bonds8

About methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate

methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate (PubChem CID 135391123) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate
PubChem CID135391123
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Namemethyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate
SMILESCOC(=O)CCCCCCC(F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H26FNO3/c1-24-18(22)11-5-3-2-4-10-17(20)19(23)21-13-12-15-8-6-7-9-16(15)14-21/h6-9,17H,2-5,10-14H2,1H3
InChIKeyLEZLAKHDLWODPH-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate with MolForge

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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 11286623
US10544117, Entry 230071
CID 118947384
(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2770902
3-(4-oxo-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-1-yl)propanoic acid
CID 1134635
2-[3-Methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate
CID 54753099
2-(Cyclohexylcarbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 798582
(3S)-2-[(Z)-octadec-9-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 145969063
2-[(Z)-octadec-9-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 145971094
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
(3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2303227
2-((3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 2761615

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate?
The IUPAC name of methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate (CID 135391123) is methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate.
What is the SMILES notation for methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate?
The canonical SMILES for methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate is COC(=O)CCCCCCC(F)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate?
The InChIKey is LEZLAKHDLWODPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-24-18(22)11-5-3-2-4-10-17(20)19(23)21-13-12-15-8-6-7-9-16(15)14-21/h6-9,17H,2-5,10-14H2,1H3.
What are the key properties of methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate?
methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate has a molecular weight of 335.42 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-9-oxononanoate is sourced from PubChem (CID 135391123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).