1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid

C23H21F2N3O3 — CID 155346075

IUPAC1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCN(c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)C2)CC1
InChIInChI=1S/C23H21F2N3O3/c24-15-7-8-19(18(25)12-15)28-21(29)17-6-2-1-5-16(17)20(26-28)27-11-3-4-14(13-27)23(9-10-23)22(30)31/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,30,31)
InChIKeyJXUMIBKMIPZILJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.75
Rot. Bonds4

About 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid

1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 155346075) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID155346075
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCN(c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)C2)CC1
InChIInChI=1S/C23H21F2N3O3/c24-15-7-8-19(18(25)12-15)28-21(29)17-6-2-1-5-16(17)20(26-28)27-11-3-4-14(13-27)23(9-10-23)22(30)31/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,30,31)
InChIKeyJXUMIBKMIPZILJ-UHFFFAOYSA-N
XLogP3.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid
CID 155346315
tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
CID 155730879
1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid
CID 155346173
2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
CID 175551193
1-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 82538014
2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
CID 162517161
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 125148672
4-chloro-2-(2,4-difluorophenyl)-5-[(3R)-3-hydroxypiperidin-1-yl]pyridazin-3-one
CID 94174563
4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
CID 110192765
2-(2,4-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 4625886
(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246949
3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
CID 67029774

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid (CID 155346075) is 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(C2CCCN(c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)C2)CC1.
What is the InChIKey of 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JXUMIBKMIPZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-15-7-8-19(18(25)12-15)28-21(29)17-6-2-1-5-16(17)20(26-28)27-11-3-4-14(13-27)23(9-10-23)22(30)31/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,30,31).
What are the key properties of 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155346075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).