[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride

C28H39ClFNO4 — CID 67917070

IUPAC[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride
SMILESCOc1ccc(CCN(C)CC[C@]2(OC(C)=O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC.Cl
InChIInChI=1S/C28H38FNO4.ClH/c1-19(2)27-24-9-8-23(29)18-22(24)11-13-28(27,34-20(3)31)14-16-30(4)15-12-21-7-10-25(32-5)26(17-21)33-6;/h7-10,17-19,27H,11-16H2,1-6H3;1H/t27-,28-;/m1./s1
InChIKeyBOGKFODDOVFQLO-LTRMXRMOSA-N
MW508.07 g/mol
LogP5.82
Rot. Bonds10

About [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride

[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride (PubChem CID 67917070) has the molecular formula C28H39ClFNO4 and a molecular weight of 508.07 g/mol. Its IUPAC name is [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride
PubChem CID67917070
Molecular FormulaC28H39ClFNO4
Molecular Weight508.07 g/mol
Exact Mass507.26
IUPAC Name[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride
SMILESCOc1ccc(CCN(C)CC[C@]2(OC(C)=O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC.Cl
InChIInChI=1S/C28H38FNO4.ClH/c1-19(2)27-24-9-8-23(29)18-22(24)11-13-28(27,34-20(3)31)14-16-30(4)15-12-21-7-10-25(32-5)26(17-21)33-6;/h7-10,17-19,27H,11-16H2,1-6H3;1H/t27-,28-;/m1./s1
InChIKeyBOGKFODDOVFQLO-LTRMXRMOSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride?
The IUPAC name of [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride (CID 67917070) is [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride.
What is the SMILES notation for [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride?
The canonical SMILES for [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride is COc1ccc(CCN(C)CC[C@]2(OC(C)=O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC.Cl.
What is the InChIKey of [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride?
The InChIKey is BOGKFODDOVFQLO-LTRMXRMOSA-N. The full InChI is InChI=1S/C28H38FNO4.ClH/c1-19(2)27-24-9-8-23(29)18-22(24)11-13-28(27,34-20(3)31)14-16-30(4)15-12-21-7-10-25(32-5)26(17-21)33-6;/h7-10,17-19,27H,11-16H2,1-6H3;1H/t27-,28-;/m1./s1.
What are the key properties of [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride?
[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride has a molecular weight of 508.07 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride is sourced from PubChem (CID 67917070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).