5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H21F6N3O3S — CID 134484350

IUPAC5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H](N1CN(C[C@@H]2c3ccccc3SCc3cccc(C(F)(F)F)c32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C26H21F6N3O3S/c1-14(25(27,28)29)34-13-33(35-10-9-19(36)23(37)22(35)24(34)38)11-17-16-6-2-3-8-20(16)39-12-15-5-4-7-18(21(15)17)26(30,31)32/h2-10,14,17,37H,11-13H2,1H3/t14-,17-/m1/s1
InChIKeyOURPEQQUJFIQHF-RHSMWYFYSA-N
MW569.53 g/mol
LogP5.31
Rot. Bonds3

About 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484350) has the molecular formula C26H21F6N3O3S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134484350
Molecular FormulaC26H21F6N3O3S
Molecular Weight569.53 g/mol
Exact Mass569.12
IUPAC Name5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H](N1CN(C[C@@H]2c3ccccc3SCc3cccc(C(F)(F)F)c32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C26H21F6N3O3S/c1-14(25(27,28)29)34-13-33(35-10-9-19(36)23(37)22(35)24(34)38)11-17-16-6-2-3-8-20(16)39-12-15-5-4-7-18(21(15)17)26(30,31)32/h2-10,14,17,37H,11-13H2,1H3/t14-,17-/m1/s1
InChIKeyOURPEQQUJFIQHF-RHSMWYFYSA-N
XLogP5.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-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 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484350) is 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C[C@@H](N1CN(C[C@@H]2c3ccccc3SCc3cccc(C(F)(F)F)c32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is OURPEQQUJFIQHF-RHSMWYFYSA-N. The full InChI is InChI=1S/C26H21F6N3O3S/c1-14(25(27,28)29)34-13-33(35-10-9-19(36)23(37)22(35)24(34)38)11-17-16-6-2-3-8-20(16)39-12-15-5-4-7-18(21(15)17)26(30,31)32/h2-10,14,17,37H,11-13H2,1H3/t14-,17-/m1/s1.
What are the key properties of 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 569.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).