7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H16Cl2F3N3O3S — CID 134484126

IUPAC7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)c(Cl)cn2N([C@@H]2c3ccccc3SCc3cccc(Cl)c32)CN1CC(F)(F)F
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-14-6-3-4-12-9-35-16-7-2-1-5-13(16)18(17(12)14)31-11-29(10-23(26,27)28)22(34)19-21(33)20(32)15(25)8-30(19)31/h1-8,18,33H,9-11H2/t18-/m1/s1
InChIKeyIURAEZCUSWAFMK-GOSISDBHSA-N
MW542.37 g/mol
LogP5.17
Rot. Bonds2

About 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484126) has the molecular formula C23H16Cl2F3N3O3S and a molecular weight of 542.37 g/mol. Its IUPAC name is 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134484126
Molecular FormulaC23H16Cl2F3N3O3S
Molecular Weight542.37 g/mol
Exact Mass541.02
IUPAC Name7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)c(Cl)cn2N([C@@H]2c3ccccc3SCc3cccc(Cl)c32)CN1CC(F)(F)F
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-14-6-3-4-12-9-35-16-7-2-1-5-13(16)18(17(12)14)31-11-29(10-23(26,27)28)22(34)19-21(33)20(32)15(25)8-30(19)31/h1-8,18,33H,9-11H2/t18-/m1/s1
InChIKeyIURAEZCUSWAFMK-GOSISDBHSA-N
XLogP5.17
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484126) is 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)c(Cl)cn2N([C@@H]2c3ccccc3SCc3cccc(Cl)c32)CN1CC(F)(F)F.
What is the InChIKey of 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is IURAEZCUSWAFMK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O3S/c24-14-6-3-4-12-9-35-16-7-2-1-5-13(16)18(17(12)14)31-11-29(10-23(26,27)28)22(34)19-21(33)20(32)15(25)8-30(19)31/h1-8,18,33H,9-11H2/t18-/m1/s1.
What are the key properties of 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 542.37 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).