2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C16H14FN3O5 — CID 54738425

IUPAC2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCc1cc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2cc1F
InChIInChI=1S/C16H14FN3O5/c1-7-3-8-4-11-14(23)13(15(24)18-6-12(21)22)16(25)19(2)20(11)10(8)5-9(7)17/h3-5,23H,6H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyCLSDTUPBNFSIAF-UHFFFAOYSA-N
MW347.30 g/mol
LogP0.76
Rot. Bonds3

About 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738425) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID54738425
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCc1cc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2cc1F
InChIInChI=1S/C16H14FN3O5/c1-7-3-8-4-11-14(23)13(15(24)18-6-12(21)22)16(25)19(2)20(11)10(8)5-9(7)17/h3-5,23H,6H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyCLSDTUPBNFSIAF-UHFFFAOYSA-N
XLogP0.76
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738425) is 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is Cc1cc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2cc1F.
What is the InChIKey of 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is CLSDTUPBNFSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-7-3-8-4-11-14(23)13(15(24)18-6-12(21)22)16(25)19(2)20(11)10(8)5-9(7)17/h3-5,23H,6H2,1-2H3,(H,18,24)(H,21,22).
What are the key properties of 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 347.30 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).