2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid

C17H13FN2O3 — CID 123319404

IUPAC2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2=CCC=CC=3)ccc1F
InChIInChI=1S/C17H13FN2O3/c18-14-7-6-10(8-13(14)17(22)23)9-15-11-4-2-1-3-5-12(11)16(21)20-19-15/h1,3-8H,2,9H2,(H,20,21)(H,22,23)
InChIKeyUTAFARAACNBVND-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.72
Rot. Bonds3

About 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid (PubChem CID 123319404) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid
PubChem CID123319404
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2=CCC=CC=3)ccc1F
InChIInChI=1S/C17H13FN2O3/c18-14-7-6-10(8-13(14)17(22)23)9-15-11-4-2-1-3-5-12(11)16(21)20-19-15/h1,3-8H,2,9H2,(H,20,21)(H,22,23)
InChIKeyUTAFARAACNBVND-UHFFFAOYSA-N
XLogP0.72
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid (CID 123319404) is 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cc2n[nH]c(=O)c3c2=CCC=CC=3)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid?
The InChIKey is UTAFARAACNBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-14-7-6-10(8-13(14)17(22)23)9-15-11-4-2-1-3-5-12(11)16(21)20-19-15/h1,3-8H,2,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid has a molecular weight of 312.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 123319404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).