2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid

C16H15FN2O3 — CID 25005019

IUPAC2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIInChI=1S/C16H15FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8H2,(H,19,20)(H,21,22)
InChIKeyGANAAPUWKMQPJU-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.08
Rot. Bonds3

About 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 25005019) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid
PubChem CID25005019
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIInChI=1S/C16H15FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8H2,(H,19,20)(H,21,22)
InChIKeyGANAAPUWKMQPJU-UHFFFAOYSA-N
XLogP2.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.08
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-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid (CID 25005019) is 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid?
The InChIKey is GANAAPUWKMQPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 2.08, 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-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 25005019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).