9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

C25H23N3O4S — CID 170063856

IUPAC9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)C2CCOCCN12
InChIInChI=1S/C25H23N3O4S/c29-19-9-11-27-23(24(19)30)25(31)26-12-14-32-13-10-21(26)28(27)22-17-6-2-1-5-16(17)15-33-20-8-4-3-7-18(20)22/h1-9,11,21-22,30H,10,12-15H2/t21?,22-/m0/s1
InChIKeyCLFWHWNEMNUNFD-KEKNWZKVSA-N
MW461.54 g/mol
LogP3.09
Rot. Bonds1

About 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (PubChem CID 170063856) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Name9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
PubChem CID170063856
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)C2CCOCCN12
InChIInChI=1S/C25H23N3O4S/c29-19-9-11-27-23(24(19)30)25(31)26-12-14-32-13-10-21(26)28(27)22-17-6-2-1-5-16(17)15-33-20-8-4-3-7-18(20)22/h1-9,11,21-22,30H,10,12-15H2/t21?,22-/m0/s1
InChIKeyCLFWHWNEMNUNFD-KEKNWZKVSA-N
XLogP3.09
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione with MolForge

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Related Compounds

(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339
2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134318901
(3R)-2-[(11S)-5,11-dihydro-[1]benzothiepino[3,4-c]pyridazin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289897
11-hydroxy-2-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-3,5,7,10,12,14(18)-hexaen-9-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155016187
(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464635
(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
CID 166970144
11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
CID 170063836
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
(3R)-11-hydroxy-2-[(2R)-5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970278
2-(1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzothiepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482136
(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015773
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 139336635

Frequently Asked Questions

What is the IUPAC name of 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The IUPAC name of 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (CID 170063856) is 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.
What is the SMILES notation for 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The canonical SMILES for 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)C2CCOCCN12.
What is the InChIKey of 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The InChIKey is CLFWHWNEMNUNFD-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-19-9-11-27-23(24(19)30)25(31)26-12-14-32-13-10-21(26)28(27)22-17-6-2-1-5-16(17)15-33-20-8-4-3-7-18(20)22/h1-9,11,21-22,30H,10,12-15H2/t21?,22-/m0/s1.
What are the key properties of 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione has a molecular weight of 461.54 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is sourced from PubChem (CID 170063856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).