(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C20H24FNO — CID 155125158

IUPAC(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C20H24FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17,20,22H,3-5,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyFHTIHFZQRYZMNB-PXNSSMCTSA-N
MW313.42 g/mol
LogP4.63
Rot. Bonds5

About (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155125158) has the molecular formula C20H24FNO and a molecular weight of 313.42 g/mol. Its IUPAC name is (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID155125158
Molecular FormulaC20H24FNO
Molecular Weight313.42 g/mol
Exact Mass313.18
IUPAC Name(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C20H24FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17,20,22H,3-5,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyFHTIHFZQRYZMNB-PXNSSMCTSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 155125158) is (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1.
What is the InChIKey of (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FHTIHFZQRYZMNB-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17,20,22H,3-5,12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 313.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155125158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).