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

C24H27N3O4S — CID 138482136

IUPAC2-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSC3CCCCC32)C2COCCN12
InChIInChI=1S/C24H27N3O4S/c28-18-9-10-26-22(23(18)29)24(30)25-11-12-31-13-20(25)27(26)21-16-6-2-1-5-15(16)14-32-19-8-4-3-7-17(19)21/h1-2,5-6,9-10,17,19-21,29H,3-4,7-8,11-14H2
InChIKeyFTTBQOQWXJGPSR-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.85
Rot. Bonds1

About 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

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 (PubChem CID 138482136) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID138482136
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSC3CCCCC32)C2COCCN12
InChIInChI=1S/C24H27N3O4S/c28-18-9-10-26-22(23(18)29)24(30)25-11-12-31-13-20(25)27(26)21-16-6-2-1-5-15(16)14-32-19-8-4-3-7-17(19)21/h1-2,5-6,9-10,17,19-21,29H,3-4,7-8,11-14H2
InChIKeyFTTBQOQWXJGPSR-UHFFFAOYSA-N
XLogP2.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSC3CCCCC32)C2COCCN12.
What is the InChIKey of 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?
The InChIKey is FTTBQOQWXJGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-18-9-10-26-22(23(18)29)24(30)25-11-12-31-13-20(25)27(26)21-16-6-2-1-5-15(16)14-32-19-8-4-3-7-17(19)21/h1-2,5-6,9-10,17,19-21,29H,3-4,7-8,11-14H2.
What are the key properties of 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?
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 has a molecular weight of 453.56 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138482136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).