(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline

C29H23F2NO2 — CID 138975074

IUPAC(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@H](c3ccc(F)cc3)[C@H](c3ccc(F)cc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H23F2NO2/c1-33-23-13-7-19(8-14-23)28-25-16-15-24(34-2)17-26(25)27(18-3-9-21(30)10-4-18)29(32-28)20-5-11-22(31)12-6-20/h3-17,27,29H,1-2H3/t27-,29-/m1/s1
InChIKeyWDFOHZJPBGMTLE-XRKRLSELSA-N
MW455.50 g/mol
LogP6.71
Rot. Bonds5

About (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline

(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline (PubChem CID 138975074) has the molecular formula C29H23F2NO2 and a molecular weight of 455.50 g/mol. Its IUPAC name is (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
PubChem CID138975074
Molecular FormulaC29H23F2NO2
Molecular Weight455.50 g/mol
Exact Mass455.17
IUPAC Name(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@H](c3ccc(F)cc3)[C@H](c3ccc(F)cc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H23F2NO2/c1-33-23-13-7-19(8-14-23)28-25-16-15-24(34-2)17-26(25)27(18-3-9-21(30)10-4-18)29(32-28)20-5-11-22(31)12-6-20/h3-17,27,29H,1-2H3/t27-,29-/m1/s1
InChIKeyWDFOHZJPBGMTLE-XRKRLSELSA-N
XLogP6.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline with MolForge

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Related Compounds

(3R)-8-methoxy-1,3-dimethyl-5-phenyl-3,4-dihydroisoquinoline
CID 49845571
(3R)-8-methoxy-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 49845729
(3R)-8-methoxy-1,3-dimethyl-5-(1-naphthyl)-3,4-dihydroisoquinoline
CID 49845879
(3R)-8-methoxy-1,3-dimethyl-5-(2-naphthyl)-3,4-dihydroisoquinoline
CID 49845881
3,4-Dihydroisoquinoline, 1-[3-methoxybenzyl]-6-methoxy-
CID 624494
1-Phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11045230
Benzylimidobis(p-methoxyphenyl)methane
CID 68233
1,3-bis(4-fluorophenyl)-1H-benzo[f][1,3]benzoxazine
CID 70682809
1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70689132
3-(4-methoxyphenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70689133
1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70689134
1,3-diphenyl-1H-benzo[f][1,3]benzoxazine
CID 70691218

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline?
The IUPAC name of (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline (CID 138975074) is (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline is COc1ccc(C2=N[C@H](c3ccc(F)cc3)[C@H](c3ccc(F)cc3)c3cc(OC)ccc32)cc1.
What is the InChIKey of (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline?
The InChIKey is WDFOHZJPBGMTLE-XRKRLSELSA-N. The full InChI is InChI=1S/C29H23F2NO2/c1-33-23-13-7-19(8-14-23)28-25-16-15-24(34-2)17-26(25)27(18-3-9-21(30)10-4-18)29(32-28)20-5-11-22(31)12-6-20/h3-17,27,29H,1-2H3/t27-,29-/m1/s1.
What are the key properties of (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline?
(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline has a molecular weight of 455.50 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 138975074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).