(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

C22H19N5O4S — CID 153289897

IUPAC(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
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3nnccc32)[C@@H]2COCCN12
InChIInChI=1S/C22H19N5O4S/c28-16-6-8-26-20(21(16)29)22(30)25-9-10-31-11-18(25)27(26)19-13-5-7-23-24-15(13)12-32-17-4-2-1-3-14(17)19/h1-8,18-19,29H,9-12H2/t18-,19+/m1/s1
InChIKeyUNKOLBLPLDFGKQ-MOPGFXCFSA-N
MW449.49 g/mol
LogP1.49
Rot. Bonds1

About (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

(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 (PubChem CID 153289897) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153289897
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3nnccc32)[C@@H]2COCCN12
InChIInChI=1S/C22H19N5O4S/c28-16-6-8-26-20(21(16)29)22(30)25-9-10-31-11-18(25)27(26)19-13-5-7-23-24-15(13)12-32-17-4-2-1-3-14(17)19/h1-8,18-19,29H,9-12H2/t18-,19+/m1/s1
InChIKeyUNKOLBLPLDFGKQ-MOPGFXCFSA-N
XLogP1.49
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
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)-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
(3R)-2-[(11R)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170381013
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482130
(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
(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482288
2-(2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015771
(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-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 138482125
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3nnccc32)[C@@H]2COCCN12.
What is the InChIKey of (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?
The InChIKey is UNKOLBLPLDFGKQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-16-6-8-26-20(21(16)29)22(30)25-9-10-31-11-18(25)27(26)19-13-5-7-23-24-15(13)12-32-17-4-2-1-3-14(17)19/h1-8,18-19,29H,9-12H2/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.49 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).