(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

C23H23FN2O2 — CID 92562399

IUPAC(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N[C@H](c1ncccc1C)C2
InChIInChI=1S/C23H23FN2O2/c1-14-5-4-10-25-22(14)19-11-16-12-20(27-2)21(28-3)13-18(16)23(26-19)15-6-8-17(24)9-7-15/h4-10,12-13,19,23,26H,11H2,1-3H3/t19-,23-/m0/s1
InChIKeyYCOIXQFHZPAQTJ-CVDCTZTESA-N
MW378.45 g/mol
LogP4.52
Rot. Bonds4

About (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 92562399) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID92562399
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N[C@H](c1ncccc1C)C2
InChIInChI=1S/C23H23FN2O2/c1-14-5-4-10-25-22(14)19-11-16-12-20(27-2)21(28-3)13-18(16)23(26-19)15-6-8-17(24)9-7-15/h4-10,12-13,19,23,26H,11H2,1-3H3/t19-,23-/m0/s1
InChIKeyYCOIXQFHZPAQTJ-CVDCTZTESA-N
XLogP4.52
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline (CID 92562399) is (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N[C@H](c1ncccc1C)C2.
What is the InChIKey of (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YCOIXQFHZPAQTJ-CVDCTZTESA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-14-5-4-10-25-22(14)19-11-16-12-20(27-2)21(28-3)13-18(16)23(26-19)15-6-8-17(24)9-7-15/h4-10,12-13,19,23,26H,11H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
(1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 378.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(4-fluorophenyl)-6,7-dimethoxy-3-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 92562399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).