2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide

C31H34BrFN2O5 — CID 134372658

IUPAC2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(Br)c(F)c4)cc32)c1
InChIInChI=1S/C31H34BrFN2O5/c1-31(18-30(36)35-21-6-5-8-22(15-21)37-2)25-17-29(40-23-9-10-26(32)27(33)16-23)28(14-20(25)11-12-34-31)39-19-24-7-3-4-13-38-24/h5-6,8-10,14-17,24,34H,3-4,7,11-13,18-19H2,1-2H3,(H,35,36)/t24?,31-/m1/s1
InChIKeyLGYIJKGZGMHQOK-BMXGUMNWSA-N
MW613.52 g/mol
LogP6.73
Rot. Bonds9

About 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide

2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 134372658) has the molecular formula C31H34BrFN2O5 and a molecular weight of 613.52 g/mol. Its IUPAC name is 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID134372658
Molecular FormulaC31H34BrFN2O5
Molecular Weight613.52 g/mol
Exact Mass612.16
IUPAC Name2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(Br)c(F)c4)cc32)c1
InChIInChI=1S/C31H34BrFN2O5/c1-31(18-30(36)35-21-6-5-8-22(15-21)37-2)25-17-29(40-23-9-10-26(32)27(33)16-23)28(14-20(25)11-12-34-31)39-19-24-7-3-4-13-38-24/h5-6,8-10,14-17,24,34H,3-4,7,11-13,18-19H2,1-2H3,(H,35,36)/t24?,31-/m1/s1
InChIKeyLGYIJKGZGMHQOK-BMXGUMNWSA-N
XLogP6.73
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

lithium;4-[2-fluoro-4-[[(1R)-1-[2-(3-methoxyanilino)-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid;methyl 4-[2-fluoro-4-[[(1R)-1-[2-(3-methoxyanilino)-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoate;hydroxide
CID 159199665
4-[2-fluoro-4-[[(1R)-1-[2-[(6-methoxy-2-pyridinyl)amino]-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
CID 134372657
2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 175852390
2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol
CID 134372605
N-(3-methoxyphenyl)-2-(oxan-2-yl)acetamide
CID 110422002
4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 155326265
N-(3-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 78722797
oxolan-2-ylmethyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518286
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 43011182
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119713721
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 134372658) is 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(Br)c(F)c4)cc32)c1.
What is the InChIKey of 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is LGYIJKGZGMHQOK-BMXGUMNWSA-N. The full InChI is InChI=1S/C31H34BrFN2O5/c1-31(18-30(36)35-21-6-5-8-22(15-21)37-2)25-17-29(40-23-9-10-26(32)27(33)16-23)28(14-20(25)11-12-34-31)39-19-24-7-3-4-13-38-24/h5-6,8-10,14-17,24,34H,3-4,7,11-13,18-19H2,1-2H3,(H,35,36)/t24?,31-/m1/s1.
What are the key properties of 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 613.52 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 134372658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).