(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride

C26H37ClFNO2S — CID 67936644

IUPAC(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
SMILESCOc1cc(CCN(C)CC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)ccc1SC.Cl
InChIInChI=1S/C26H36FNO2S.ClH/c1-18(2)25-22-8-7-21(27)17-20(22)10-12-26(25,29)13-15-28(3)14-11-19-6-9-24(31-5)23(16-19)30-4;/h6-9,16-18,25,29H,10-15H2,1-5H3;1H/t25-,26-;/m0./s1
InChIKeyPBVBXUZMSBAUSM-CCQIZPNASA-N
MW482.11 g/mol
LogP5.96
Rot. Bonds9

About (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride

(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride (PubChem CID 67936644) has the molecular formula C26H37ClFNO2S and a molecular weight of 482.11 g/mol. Its IUPAC name is (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
PubChem CID67936644
Molecular FormulaC26H37ClFNO2S
Molecular Weight482.11 g/mol
Exact Mass481.22
IUPAC Name(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
SMILESCOc1cc(CCN(C)CC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)ccc1SC.Cl
InChIInChI=1S/C26H36FNO2S.ClH/c1-18(2)25-22-8-7-21(27)17-20(22)10-12-26(25,29)13-15-28(3)14-11-19-6-9-24(31-5)23(16-19)30-4;/h6-9,16-18,25,29H,10-15H2,1-5H3;1H/t25-,26-;/m0./s1
InChIKeyPBVBXUZMSBAUSM-CCQIZPNASA-N
XLogP5.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?
The IUPAC name of (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride (CID 67936644) is (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride.
What is the SMILES notation for (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?
The canonical SMILES for (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride is COc1cc(CCN(C)CC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)ccc1SC.Cl.
What is the InChIKey of (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?
The InChIKey is PBVBXUZMSBAUSM-CCQIZPNASA-N. The full InChI is InChI=1S/C26H36FNO2S.ClH/c1-18(2)25-22-8-7-21(27)17-20(22)10-12-26(25,29)13-15-28(3)14-11-19-6-9-24(31-5)23(16-19)30-4;/h6-9,16-18,25,29H,10-15H2,1-5H3;1H/t25-,26-;/m0./s1.
What are the key properties of (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?
(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride has a molecular weight of 482.11 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 67936644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).