4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid

C20H17FN2O4 — CID 71736440

IUPAC4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(-c3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H17FN2O4/c21-15-6-3-12(4-7-15)13-5-8-16-14(10-13)11-23-18(19(16)26)20(27)22-9-1-2-17(24)25/h3-8,10-11,26H,1-2,9H2,(H,22,27)(H,24,25)
InChIKeyZCPXHSRUGVQBOS-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.34
Rot. Bonds6

About 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid

4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 71736440) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID71736440
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(-c3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H17FN2O4/c21-15-6-3-12(4-7-15)13-5-8-16-14(10-13)11-23-18(19(16)26)20(27)22-9-1-2-17(24)25/h3-8,10-11,26H,1-2,9H2,(H,22,27)(H,24,25)
InChIKeyZCPXHSRUGVQBOS-UHFFFAOYSA-N
XLogP3.34
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid (CID 71736440) is 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ncc2cc(-c3ccc(F)cc3)ccc2c1O.
What is the InChIKey of 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is ZCPXHSRUGVQBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-15-6-3-12(4-7-15)13-5-8-16-14(10-13)11-23-18(19(16)26)20(27)22-9-1-2-17(24)25/h3-8,10-11,26H,1-2,9H2,(H,22,27)(H,24,25).
What are the key properties of 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 368.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 71736440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).