(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

C23H26FN3O2S — CID 99873278

IUPAC(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
SMILESO=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H26FN3O2S/c24-17-9-7-15(8-10-17)16-4-1-2-11-26(13-16)21(28)12-18-14-30-23-25-20-6-3-5-19(20)22(29)27(18)23/h7-10,16,18H,1-6,11-14H2/t16-,18-/m0/s1
InChIKeyICXCTIACGSAUFO-WMZOPIPTSA-N
MW427.55 g/mol
LogP3.70
Rot. Bonds3

About (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

(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 (PubChem CID 99873278) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99873278
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name(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
SMILESO=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H26FN3O2S/c24-17-9-7-15(8-10-17)16-4-1-2-11-26(13-16)21(28)12-18-14-30-23-25-20-6-3-5-19(20)22(29)27(18)23/h7-10,16,18H,1-6,11-14H2/t16-,18-/m0/s1
InChIKeyICXCTIACGSAUFO-WMZOPIPTSA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90641447
12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90636046
(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
12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 121113890
N-[5-[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531068
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 90608788
N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
CID 93487521
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (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?
The InChIKey is ICXCTIACGSAUFO-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c24-17-9-7-15(8-10-17)16-4-1-2-11-26(13-16)21(28)12-18-14-30-23-25-20-6-3-5-19(20)22(29)27(18)23/h7-10,16,18H,1-6,11-14H2/t16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.55 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99873278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).