1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline

C18H22FNO2 — CID 163602221

IUPAC1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCOC1=CC2CCNC(Cc3ccc(F)cc3)C2C(OC)=C1
InChIInChI=1S/C18H22FNO2/c1-21-15-10-13-7-8-20-16(18(13)17(11-15)22-2)9-12-3-5-14(19)6-4-12/h3-6,10-11,13,16,18,20H,7-9H2,1-2H3
InChIKeyGYQHXBZNADXXIL-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.04
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline

1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline (PubChem CID 163602221) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
PubChem CID163602221
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCOC1=CC2CCNC(Cc3ccc(F)cc3)C2C(OC)=C1
InChIInChI=1S/C18H22FNO2/c1-21-15-10-13-7-8-20-16(18(13)17(11-15)22-2)9-12-3-5-14(19)6-4-12/h3-6,10-11,13,16,18,20H,7-9H2,1-2H3
InChIKeyGYQHXBZNADXXIL-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline (CID 163602221) is 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline is COC1=CC2CCNC(Cc3ccc(F)cc3)C2C(OC)=C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The InChIKey is GYQHXBZNADXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-21-15-10-13-7-8-20-16(18(13)17(11-15)22-2)9-12-3-5-14(19)6-4-12/h3-6,10-11,13,16,18,20H,7-9H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline has a molecular weight of 303.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6,8-dimethoxy-1,2,3,4,4a,8a-hexahydroisoquinoline is sourced from PubChem (CID 163602221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).