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

C21H19FN4O5 — CID 71735143

IUPAC4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C21H19FN4O5/c22-13-3-5-14(6-4-13)25-21(31)26-15-7-8-16-12(10-15)11-24-18(19(16)29)20(30)23-9-1-2-17(27)28/h3-8,10-11,29H,1-2,9H2,(H,23,30)(H,27,28)(H2,25,26,31)
InChIKeyDDUNMUYEKBOLSN-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.32
Rot. Bonds7

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

4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 71735143) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID71735143
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C21H19FN4O5/c22-13-3-5-14(6-4-13)25-21(31)26-15-7-8-16-12(10-15)11-24-18(19(16)29)20(30)23-9-1-2-17(27)28/h3-8,10-11,29H,1-2,9H2,(H,23,30)(H,27,28)(H2,25,26,31)
InChIKeyDDUNMUYEKBOLSN-UHFFFAOYSA-N
XLogP3.32
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid (CID 71735143) is 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O.
What is the InChIKey of 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is DDUNMUYEKBOLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c22-13-3-5-14(6-4-13)25-21(31)26-15-7-8-16-12(10-15)11-24-18(19(16)29)20(30)23-9-1-2-17(27)28/h3-8,10-11,29H,1-2,9H2,(H,23,30)(H,27,28)(H2,25,26,31).
What are the key properties of 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid?
4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 426.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 71735143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).