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

C29H25FN2O8 — CID 163358788

IUPAC2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(C)c(Oc3ccc4c(O)c(C(=O)NCC(=O)O)nc(OC)c4c3)c(C)c2)c1
InChIInChI=1S/C29H25FN2O8/c1-14-7-16(25(35)17-9-18(30)11-20(10-17)38-3)8-15(2)27(14)40-19-5-6-21-22(12-19)29(39-4)32-24(26(21)36)28(37)31-13-23(33)34/h5-12,36H,13H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyCRBPLLHXFFMVKV-UHFFFAOYSA-N
MW548.52 g/mol
LogP4.55
Rot. Bonds9

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

2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163358788) has the molecular formula C29H25FN2O8 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163358788
Molecular FormulaC29H25FN2O8
Molecular Weight548.52 g/mol
Exact Mass548.16
IUPAC Name2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(C)c(Oc3ccc4c(O)c(C(=O)NCC(=O)O)nc(OC)c4c3)c(C)c2)c1
InChIInChI=1S/C29H25FN2O8/c1-14-7-16(25(35)17-9-18(30)11-20(10-17)38-3)8-15(2)27(14)40-19-5-6-21-22(12-19)29(39-4)32-24(26(21)36)28(37)31-13-23(33)34/h5-12,36H,13H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyCRBPLLHXFFMVKV-UHFFFAOYSA-N
XLogP4.55
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163358788) is 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1cc(F)cc(C(=O)c2cc(C)c(Oc3ccc4c(O)c(C(=O)NCC(=O)O)nc(OC)c4c3)c(C)c2)c1.
What is the InChIKey of 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is CRBPLLHXFFMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O8/c1-14-7-16(25(35)17-9-18(30)11-20(10-17)38-3)8-15(2)27(14)40-19-5-6-21-22(12-19)29(39-4)32-24(26(21)36)28(37)31-13-23(33)34/h5-12,36H,13H2,1-4H3,(H,31,37)(H,33,34).
What are the key properties of 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 548.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163358788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).