2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

C28H22F2N2O7 — CID 174353454

IUPAC2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(F)c4)cc3C)cc12
InChIInChI=1S/C28H22F2N2O7/c1-13-6-15(24(35)16-8-17(29)10-18(30)9-16)7-14(2)26(13)39-19-4-5-20-21(11-19)28(38-3)32-23(25(20)36)27(37)31-12-22(33)34/h4-11,36H,12H2,1-3H3,(H,31,37)(H,33,34)
InChIKeyPZDJBIRZYWHIPV-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.68
Rot. Bonds8

About 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 174353454) has the molecular formula C28H22F2N2O7 and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID174353454
Molecular FormulaC28H22F2N2O7
Molecular Weight536.49 g/mol
Exact Mass536.14
IUPAC Name2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(F)c4)cc3C)cc12
InChIInChI=1S/C28H22F2N2O7/c1-13-6-15(24(35)16-8-17(29)10-18(30)9-16)7-14(2)26(13)39-19-4-5-20-21(11-19)28(38-3)32-23(25(20)36)27(37)31-12-22(33)34/h4-11,36H,12H2,1-3H3,(H,31,37)(H,33,34)
InChIKeyPZDJBIRZYWHIPV-UHFFFAOYSA-N
XLogP4.68
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353456
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 174353454) is 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(F)c4)cc3C)cc12.
What is the InChIKey of 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is PZDJBIRZYWHIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O7/c1-13-6-15(24(35)16-8-17(29)10-18(30)9-16)7-14(2)26(13)39-19-4-5-20-21(11-19)28(38-3)32-23(25(20)36)27(37)31-12-22(33)34/h4-11,36H,12H2,1-3H3,(H,31,37)(H,33,34).
What are the key properties of 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 536.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 174353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).