2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

C20H17F2N3O4 — CID 177154210

IUPAC2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(cccc2-c2cc(F)cc(F)c2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C20H17F2N3O4/c1-2-24-25-10-16-14(11-6-12(21)8-13(22)7-11)4-3-5-15(16)19(28)18(25)20(29)23-9-17(26)27/h2-8,28H,9-10H2,1H3,(H,23,29)(H,26,27)/b24-2-
InChIKeyIQFCJSMVEUFIQC-LCHOGURTSA-N
MW401.37 g/mol
LogP2.88
Rot. Bonds5

About 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177154210) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177154210
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(cccc2-c2cc(F)cc(F)c2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C20H17F2N3O4/c1-2-24-25-10-16-14(11-6-12(21)8-13(22)7-11)4-3-5-15(16)19(28)18(25)20(29)23-9-17(26)27/h2-8,28H,9-10H2,1H3,(H,23,29)(H,26,27)/b24-2-
InChIKeyIQFCJSMVEUFIQC-LCHOGURTSA-N
XLogP2.88
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(2-phenylethyl)-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177153420
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154095
2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154077
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154162
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153411
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154248
2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid
CID 177153780
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene
CID 177153298
but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
CID 177153992
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 177154210) is 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1Cc2c(cccc2-c2cc(F)cc(F)c2)C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is IQFCJSMVEUFIQC-LCHOGURTSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-2-24-25-10-16-14(11-6-12(21)8-13(22)7-11)4-3-5-15(16)19(28)18(25)20(29)23-9-17(26)27/h2-8,28H,9-10H2,1H3,(H,23,29)(H,26,27)/b24-2-.
What are the key properties of 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 401.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177154210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).