ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C23H38FNO4 — CID 143812396

IUPACethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCC.COc1cc2c(cc1OC)CN(CC(CCCCF)C1(C)OCCO1)CC2
InChIInChI=1S/C21H32FNO4.C2H6/c1-21(26-10-11-27-21)18(6-4-5-8-22)15-23-9-7-16-12-19(24-2)20(25-3)13-17(16)14-23;1-2/h12-13,18H,4-11,14-15H2,1-3H3;1-2H3
InChIKeyICLJYORCHHOBSU-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.61
Rot. Bonds9

About ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 143812396) has the molecular formula C23H38FNO4 and a molecular weight of 411.56 g/mol. Its IUPAC name is ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID143812396
Molecular FormulaC23H38FNO4
Molecular Weight411.56 g/mol
Exact Mass411.28
IUPAC Nameethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCC.COc1cc2c(cc1OC)CN(CC(CCCCF)C1(C)OCCO1)CC2
InChIInChI=1S/C21H32FNO4.C2H6/c1-21(26-10-11-27-21)18(6-4-5-8-22)15-23-9-7-16-12-19(24-2)20(25-3)13-17(16)14-23;1-2/h12-13,18H,4-11,14-15H2,1-3H3;1-2H3
InChIKeyICLJYORCHHOBSU-UHFFFAOYSA-N
XLogP4.61
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one
CID 163507775
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 64819613
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylethanamine
CID 63913641
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 143812396) is ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CC.COc1cc2c(cc1OC)CN(CC(CCCCF)C1(C)OCCO1)CC2.
What is the InChIKey of ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is ICLJYORCHHOBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO4.C2H6/c1-21(26-10-11-27-21)18(6-4-5-8-22)15-23-9-7-16-12-19(24-2)20(25-3)13-17(16)14-23;1-2/h12-13,18H,4-11,14-15H2,1-3H3;1-2H3.
What are the key properties of ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 411.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).