3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one

C22H23FN2O5S — CID 55434967

IUPAC3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H23FN2O5S/c1-22(15-16-5-2-3-6-19(16)20(26)30-22)21(27)24-11-4-12-25(14-13-24)31(28,29)18-9-7-17(23)8-10-18/h2-3,5-10H,4,11-15H2,1H3
InChIKeyIZPYCFGOSNZBKG-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one

3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 55434967) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID55434967
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H23FN2O5S/c1-22(15-16-5-2-3-6-19(16)20(26)30-22)21(27)24-11-4-12-25(14-13-24)31(28,29)18-9-7-17(23)8-10-18/h2-3,5-10H,4,11-15H2,1H3
InChIKeyIZPYCFGOSNZBKG-UHFFFAOYSA-N
XLogP2.22
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 78791442
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
CID 55434824
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55671680
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclobutyl]methanone
CID 46561290
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 55434967) is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is IZPYCFGOSNZBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-22(15-16-5-2-3-6-19(16)20(26)30-22)21(27)24-11-4-12-25(14-13-24)31(28,29)18-9-7-17(23)8-10-18/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one?
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 446.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 55434967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).