12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C22H23F2N3O2S2 — CID 90631601

IUPAC12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H23F2N3O2S2/c23-13-4-5-17(24)16(10-13)19-6-7-26(8-9-30-19)20(28)11-14-12-31-22-25-18-3-1-2-15(18)21(29)27(14)22/h4-5,10,14,19H,1-3,6-9,11-12H2
InChIKeyLMISKXUQIOANJX-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.75
Rot. Bonds3

About 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 90631601) has the molecular formula C22H23F2N3O2S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID90631601
Molecular FormulaC22H23F2N3O2S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H23F2N3O2S2/c23-13-4-5-17(24)16(10-13)19-6-7-26(8-9-30-19)20(28)11-14-12-31-22-25-18-3-1-2-15(18)21(29)27(14)22/h4-5,10,14,19H,1-3,6-9,11-12H2
InChIKeyLMISKXUQIOANJX-UHFFFAOYSA-N
XLogP3.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one with MolForge

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Related Compounds

(12S)-12-[2-[(3R)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873278
(12R)-12-[2-[(3S)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873275
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90586544
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
12-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 121191342
ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
CID 27646252
12-[2-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90559491
(3S)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 42065677
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676

Frequently Asked Questions

What is the IUPAC name of 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 90631601) is 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is LMISKXUQIOANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2/c23-13-4-5-17(24)16(10-13)19-6-7-26(8-9-30-19)20(28)11-14-12-31-22-25-18-3-1-2-15(18)21(29)27(14)22/h4-5,10,14,19H,1-3,6-9,11-12H2.
What are the key properties of 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 463.58 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 90631601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).