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

C20H17FN4O5 — CID 71736439

IUPAC3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H17FN4O5/c21-12-1-3-13(4-2-12)24-20(30)25-14-5-6-15-11(9-14)10-23-17(18(15)28)19(29)22-8-7-16(26)27/h1-6,9-10,28H,7-8H2,(H,22,29)(H,26,27)(H2,24,25,30)
InChIKeyXTAFVBZBDXUFHD-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.93
Rot. Bonds6

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

3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 71736439) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID71736439
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H17FN4O5/c21-12-1-3-13(4-2-12)24-20(30)25-14-5-6-15-11(9-14)10-23-17(18(15)28)19(29)22-8-7-16(26)27/h1-6,9-10,28H,7-8H2,(H,22,29)(H,26,27)(H2,24,25,30)
InChIKeyXTAFVBZBDXUFHD-UHFFFAOYSA-N
XLogP2.93
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (CID 71736439) is 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O.
What is the InChIKey of 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is XTAFVBZBDXUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c21-12-1-3-13(4-2-12)24-20(30)25-14-5-6-15-11(9-14)10-23-17(18(15)28)19(29)22-8-7-16(26)27/h1-6,9-10,28H,7-8H2,(H,22,29)(H,26,27)(H2,24,25,30).
What are the key properties of 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 412.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).