2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine

C22H25FN4O3S — CID 162517161

IUPAC2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
SMILESO=c1c2ccccc2c(N2CCCCC(CCNS(=O)O)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3S/c23-17-8-10-18(11-9-17)27-22(28)20-7-2-1-6-19(20)21(25-27)26-14-4-3-5-16(15-26)12-13-24-31(29)30/h1-2,6-11,16,24H,3-5,12-15H2,(H,29,30)
InChIKeyJMQKVVCHAPQDIO-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine

2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine (PubChem CID 162517161) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
PubChem CID162517161
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
SMILESO=c1c2ccccc2c(N2CCCCC(CCNS(=O)O)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3S/c23-17-8-10-18(11-9-17)27-22(28)20-7-2-1-6-19(20)21(25-27)26-14-4-3-5-16(15-26)12-13-24-31(29)30/h1-2,6-11,16,24H,3-5,12-15H2,(H,29,30)
InChIKeyJMQKVVCHAPQDIO-UHFFFAOYSA-N
XLogP3.25
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine
CID 162517193
[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid
CID 155346315
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid
CID 155346075
4-[1-(4-fluorophenyl)indazol-3-yl]piperazine-1-carboxylic acid
CID 19887075
2-[1-(4-fluorophenyl)piperidin-3-yl]ethanol
CID 117025995
N-cyclopentyl-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide
CID 53169768
1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine
CID 166523579
4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
CID 155345991
N-cyclopropyl-4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42691033
2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
CID 155346104
2-[1-(4-fluorophenyl)piperidin-3-yl]ethanamine
CID 83822888

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine?
The IUPAC name of 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine (CID 162517161) is 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine.
What is the SMILES notation for 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine?
The canonical SMILES for 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine is O=c1c2ccccc2c(N2CCCCC(CCNS(=O)O)C2)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine?
The InChIKey is JMQKVVCHAPQDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c23-17-8-10-18(11-9-17)27-22(28)20-7-2-1-6-19(20)21(25-27)26-14-4-3-5-16(15-26)12-13-24-31(29)30/h1-2,6-11,16,24H,3-5,12-15H2,(H,29,30).
What are the key properties of 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine?
2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine has a molecular weight of 444.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine is sourced from PubChem (CID 162517161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).