2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H28FN3O5S — CID 167830743

IUPAC2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)32(30,31)25-12-3-11-24(14-15-25)20(27)10-13-26-21(28)18-4-1-2-5-19(18)22(26)29/h6-9,18-19H,1-5,10-15H2
InChIKeyAHZCHVHYXXEASB-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.61
Rot. Bonds5

About 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 167830743) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID167830743
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)32(30,31)25-12-3-11-24(14-15-25)20(27)10-13-26-21(28)18-4-1-2-5-19(18)22(26)29/h6-9,18-19H,1-5,10-15H2
InChIKeyAHZCHVHYXXEASB-UHFFFAOYSA-N
XLogP1.61
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 55434992
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55447919
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 24552250
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
(3aR,7aS)-2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27562873

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 167830743) is 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AHZCHVHYXXEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)32(30,31)25-12-3-11-24(14-15-25)20(27)10-13-26-21(28)18-4-1-2-5-19(18)22(26)29/h6-9,18-19H,1-5,10-15H2.
What are the key properties of 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 465.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 167830743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).