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

C37H38FN3O7 — CID 134372657

IUPAC4-[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
SMILESCOc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)n1
InChIInChI=1S/C37H38FN3O7/c1-37(21-34(42)40-33-7-5-8-35(41-33)45-2)29-20-32(31(18-25(29)15-16-39-37)47-22-27-6-3-4-17-46-27)48-26-13-14-28(30(38)19-26)23-9-11-24(12-10-23)36(43)44/h5,7-14,18-20,27,39H,3-4,6,15-17,21-22H2,1-2H3,(H,43,44)(H,40,41,42)/t27?,37-/m1/s1
InChIKeyAKGDMNACMKWZLK-XAPWFUBHSA-N
MW655.72 g/mol
LogP6.72
Rot. Bonds11

About 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

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 (PubChem CID 134372657) has the molecular formula C37H38FN3O7 and a molecular weight of 655.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134372657
Molecular FormulaC37H38FN3O7
Molecular Weight655.72 g/mol
Exact Mass655.27
IUPAC Name4-[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
SMILESCOc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)n1
InChIInChI=1S/C37H38FN3O7/c1-37(21-34(42)40-33-7-5-8-35(41-33)45-2)29-20-32(31(18-25(29)15-16-39-37)47-22-27-6-3-4-17-46-27)48-26-13-14-28(30(38)19-26)23-9-11-24(12-10-23)36(43)44/h5,7-14,18-20,27,39H,3-4,6,15-17,21-22H2,1-2H3,(H,43,44)(H,40,41,42)/t27?,37-/m1/s1
InChIKeyAKGDMNACMKWZLK-XAPWFUBHSA-N
XLogP6.72
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
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
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
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
4-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybenzoic acid
CID 167863131
6-(oxan-2-ylmethoxy)pyridine-2-carboxylic acid
CID 53256658
methane;2-[7-(4-methoxyphenyl)-3-(oxan-2-ylmethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 160669868
2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
CID 113386241
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(NC(=O)C[C@@]2(C)NCCc3cc(OCC4CCCCO4)c(Oc4ccc(-c5ccc(C(=O)O)cc5)c(F)c4)cc32)n1.
What is the InChIKey of 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?
The InChIKey is AKGDMNACMKWZLK-XAPWFUBHSA-N. The full InChI is InChI=1S/C37H38FN3O7/c1-37(21-34(42)40-33-7-5-8-35(41-33)45-2)29-20-32(31(18-25(29)15-16-39-37)47-22-27-6-3-4-17-46-27)48-26-13-14-28(30(38)19-26)23-9-11-24(12-10-23)36(43)44/h5,7-14,18-20,27,39H,3-4,6,15-17,21-22H2,1-2H3,(H,43,44)(H,40,41,42)/t27?,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.72 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134372657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).