(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C25H20F3N3O4S — CID 167281456

IUPAC(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)cc(-c3ccc(C(F)(F)F)c4c3Cc3ccccc3SC4)n2N[C@@H]2COCCN12
InChIInChI=1S/C25H20F3N3O4S/c26-25(27,28)17-6-5-14(15-9-13-3-1-2-4-20(13)36-12-16(15)17)18-10-19(32)23(33)22-24(34)30-7-8-35-11-21(30)29-31(18)22/h1-6,10,21,29,33H,7-9,11-12H2/t21-/m0/s1
InChIKeyKJVRLZGGOUGJRI-NRFANRHFSA-N
MW515.51 g/mol
LogP3.79
Rot. Bonds1

About (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 167281456) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID167281456
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Name(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)cc(-c3ccc(C(F)(F)F)c4c3Cc3ccccc3SC4)n2N[C@@H]2COCCN12
InChIInChI=1S/C25H20F3N3O4S/c26-25(27,28)17-6-5-14(15-9-13-3-1-2-4-20(13)36-12-16(15)17)18-10-19(32)23(33)22-24(34)30-7-8-35-11-21(30)29-31(18)22/h1-6,10,21,29,33H,7-9,11-12H2/t21-/m0/s1
InChIKeyKJVRLZGGOUGJRI-NRFANRHFSA-N
XLogP3.79
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 167281456) is (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-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)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)cc(-c3ccc(C(F)(F)F)c4c3Cc3ccccc3SC4)n2N[C@@H]2COCCN12.
What is the InChIKey of (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is KJVRLZGGOUGJRI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c26-25(27,28)17-6-5-14(15-9-13-3-1-2-4-20(13)36-12-16(15)17)18-10-19(32)23(33)22-24(34)30-7-8-35-11-21(30)29-31(18)22/h1-6,10,21,29,33H,7-9,11-12H2/t21-/m0/s1.
What are the key properties of (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 515.51 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 167281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).