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

C23H18F3N3O4S — CID 70368676

IUPAC5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CS(=O)c3ccccc32)CN1CC(F)(F)F
InChIInChI=1S/C23H18F3N3O4S/c24-23(25,26)12-27-13-29(28-10-9-17(30)21(31)20(28)22(27)32)19-15-6-2-1-5-14(15)11-34(33)18-8-4-3-7-16(18)19/h1-10,19,31H,11-13H2/t19-,34?/m0/s1
InChIKeyCYNSMRGHFMLGLV-IZPSYREMSA-N
MW489.48 g/mol
LogP2.88
Rot. Bonds2

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

5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368676) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368676
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CS(=O)c3ccccc32)CN1CC(F)(F)F
InChIInChI=1S/C23H18F3N3O4S/c24-23(25,26)12-27-13-29(28-10-9-17(30)21(31)20(28)22(27)32)19-15-6-2-1-5-14(15)11-34(33)18-8-4-3-7-16(18)19/h1-10,19,31H,11-13H2/t19-,34?/m0/s1
InChIKeyCYNSMRGHFMLGLV-IZPSYREMSA-N
XLogP2.88
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368676) is 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CS(=O)c3ccccc32)CN1CC(F)(F)F.
What is the InChIKey of 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is CYNSMRGHFMLGLV-IZPSYREMSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c24-23(25,26)12-27-13-29(28-10-9-17(30)21(31)20(28)22(27)32)19-15-6-2-1-5-14(15)11-34(33)18-8-4-3-7-16(18)19/h1-10,19,31H,11-13H2/t19-,34?/m0/s1.
What are the key properties of 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 489.48 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).