5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid

C23H16FN3O3 — CID 139401469

IUPAC5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cc(F)ccc2C1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H16FN3O3/c24-16-9-10-17-15(11-16)12-27(23(29)30)21(17)14-7-5-13(6-8-14)20-18-3-1-2-4-19(18)22(28)26-25-20/h1-11,21H,12H2,(H,26,28)(H,29,30)
InChIKeyOYVPEGTVRHJWKM-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.31
Rot. Bonds2

About 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid

5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 139401469) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID139401469
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cc(F)ccc2C1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H16FN3O3/c24-16-9-10-17-15(11-16)12-27(23(29)30)21(17)14-7-5-13(6-8-14)20-18-3-1-2-4-19(18)22(28)26-25-20/h1-11,21H,12H2,(H,26,28)(H,29,30)
InChIKeyOYVPEGTVRHJWKM-UHFFFAOYSA-N
XLogP4.31
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756230
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)
CID 158245467
(5R)-4-(cyclohexanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050723
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 139401469) is 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2cc(F)ccc2C1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is OYVPEGTVRHJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-16-9-10-17-15(11-16)12-27(23(29)30)21(17)14-7-5-13(6-8-14)20-18-3-1-2-4-19(18)22(28)26-25-20/h1-11,21H,12H2,(H,26,28)(H,29,30).
What are the key properties of 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid?
5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 139401469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).