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

C77H81F2LiN4O15 — CID 159199665

IUPAClithium;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
SMILESCOC(=O)c1ccc(-c2ccc(Oc3cc4c(cc3OCC3CCCCO3)CCN[C@]4(C)CC(=O)Nc3cccc(OC)c3)cc2F)cc1.COc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)c1.[Li+].[OH-]
InChIInChI=1S/C39H41FN2O7.C38H39FN2O7.Li.H2O/c1-39(23-37(43)42-28-7-6-9-29(20-28)45-2)33-22-36(35(19-27(33)16-17-41-39)48-24-31-8-4-5-18-47-31)49-30-14-15-32(34(40)21-30)25-10-12-26(13-11-25)38(44)46-3;1-38(22-36(42)41-27-6-5-8-28(19-27)45-2)32-21-35(34(18-26(32)15-16-40-38)47-23-30-7-3-4-17-46-30)48-29-13-14-31(33(39)20-29)24-9-11-25(12-10-24)37(43)44;;/h6-7,9-15,19-22,31,41H,4-5,8,16-18,23-24H2,1-3H3,(H,42,43);5-6,8-14,18-21,30,40H,3-4,7,15-17,22-23H2,1-2H3,(H,41,42)(H,43,44);;1H2/q;;+1;/p-1/t31?,39-;30?,38-;;/m11../s1
InChIKeyKPCXTGLEQLVYMN-BOEUVYTFSA-M
MW1347.44 g/mol
LogP11.57
Rot. Bonds22

About 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

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 (PubChem CID 159199665) has the molecular formula C77H81F2LiN4O15 and a molecular weight of 1347.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID159199665
Molecular FormulaC77H81F2LiN4O15
Molecular Weight1347.44 g/mol
Exact Mass1346.58
IUPAC Namelithium;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
SMILESCOC(=O)c1ccc(-c2ccc(Oc3cc4c(cc3OCC3CCCCO3)CCN[C@]4(C)CC(=O)Nc3cccc(OC)c3)cc2F)cc1.COc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)c1.[Li+].[OH-]
InChIInChI=1S/C39H41FN2O7.C38H39FN2O7.Li.H2O/c1-39(23-37(43)42-28-7-6-9-29(20-28)45-2)33-22-36(35(19-27(33)16-17-41-39)48-24-31-8-4-5-18-47-31)49-30-14-15-32(34(40)21-30)25-10-12-26(13-11-25)38(44)46-3;1-38(22-36(42)41-27-6-5-8-28(19-27)45-2)32-21-35(34(18-26(32)15-16-40-38)47-23-30-7-3-4-17-46-30)48-29-13-14-31(33(39)20-29)24-9-11-25(12-10-24)37(43)44;;/h6-7,9-15,19-22,31,41H,4-5,8,16-18,23-24H2,1-3H3,(H,42,43);5-6,8-14,18-21,30,40H,3-4,7,15-17,22-23H2,1-2H3,(H,41,42)(H,43,44);;1H2/q;;+1;/p-1/t31?,39-;30?,38-;;/m11../s1
InChIKeyKPCXTGLEQLVYMN-BOEUVYTFSA-M
XLogP11.57
TPSA249.70 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.44
LogP ≤ 511.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
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
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
oxolan-2-ylmethyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518286
N-(3-methoxyphenyl)-2-(oxan-2-yl)acetamide
CID 110422002
4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
CID 159131731
N-(3-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 78722797
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 43011182
4-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybenzoic acid
CID 167863131
4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122075807
4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
CID 134372617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2ccc(Oc3cc4c(cc3OCC3CCCCO3)CCN[C@]4(C)CC(=O)Nc3cccc(OC)c3)cc2F)cc1.COc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)c1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is KPCXTGLEQLVYMN-BOEUVYTFSA-M. The full InChI is InChI=1S/C39H41FN2O7.C38H39FN2O7.Li.H2O/c1-39(23-37(43)42-28-7-6-9-29(20-28)45-2)33-22-36(35(19-27(33)16-17-41-39)48-24-31-8-4-5-18-47-31)49-30-14-15-32(34(40)21-30)25-10-12-26(13-11-25)38(44)46-3;1-38(22-36(42)41-27-6-5-8-28(19-27)45-2)32-21-35(34(18-26(32)15-16-40-38)47-23-30-7-3-4-17-46-30)48-29-13-14-31(33(39)20-29)24-9-11-25(12-10-24)37(43)44;;/h6-7,9-15,19-22,31,41H,4-5,8,16-18,23-24H2,1-3H3,(H,42,43);5-6,8-14,18-21,30,40H,3-4,7,15-17,22-23H2,1-2H3,(H,41,42)(H,43,44);;1H2/q;;+1;/p-1/t31?,39-;30?,38-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1347.44 g/mol, XLogP of 11.57, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).