(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C25H22FN3O3S — CID 156665929

IUPAC(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILES[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3CCCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)cc21
InChIInChI=1S/C25H22FN3O3S/c26-16-8-9-17-15(13-16)14-33-20-6-2-1-5-18(20)22(17)29-21-7-3-4-11-27(21)25(32)23-24(31)19(30)10-12-28(23)29/h1-2,5-6,8-10,12-13,21-22,31H,3-4,7,11,14H2/t21-,22-/m1/s1/i14D2,22D
InChIKeyKEAPVRQCXJSAQQ-TYRFTKOISA-N
MW466.55 g/mol
LogP3.99
Rot. Bonds1

About (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156665929) has the molecular formula C25H22FN3O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID156665929
Molecular FormulaC25H22FN3O3S
Molecular Weight466.55 g/mol
Exact Mass466.16
IUPAC Name(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILES[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3CCCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)cc21
InChIInChI=1S/C25H22FN3O3S/c26-16-8-9-17-15(13-16)14-33-20-6-2-1-5-18(20)22(17)29-21-7-3-4-11-27(21)25(32)23-24(31)19(30)10-12-28(23)29/h1-2,5-6,8-10,12-13,21-22,31H,3-4,7,11,14H2/t21-,22-/m1/s1/i14D2,22D
InChIKeyKEAPVRQCXJSAQQ-TYRFTKOISA-N
XLogP3.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-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-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156665929) is (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-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-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is [2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3CCCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)cc21.
What is the InChIKey of (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is KEAPVRQCXJSAQQ-TYRFTKOISA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-16-8-9-17-15(13-16)14-33-20-6-2-1-5-18(20)22(17)29-21-7-3-4-11-27(21)25(32)23-24(31)19(30)10-12-28(23)29/h1-2,5-6,8-10,12-13,21-22,31H,3-4,7,11,14H2/t21-,22-/m1/s1/i14D2,22D.
What are the key properties of (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 466.55 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 156665929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).