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

C25H22F3N3O3S — CID 67471862

IUPAC5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H]1Sc2ccccc2[C@H](N2CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn32)c2ccccc21
InChIInChI=1S/C25H22F3N3O3S/c1-14-16-7-3-4-8-17(16)21(18-9-5-6-10-20(18)35-14)31-13-29(15(2)25(26,27)28)24(34)22-23(33)19(32)11-12-30(22)31/h3-12,14-15,21,33H,13H2,1-2H3/t14-,15+,21+/m0/s1
InChIKeyGTDCLLNSBIEVET-PDSXEYIOSA-N
MW501.53 g/mol
LogP4.81
Rot. Bonds2

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

5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 67471862) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID67471862
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H]1Sc2ccccc2[C@H](N2CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn32)c2ccccc21
InChIInChI=1S/C25H22F3N3O3S/c1-14-16-7-3-4-8-17(16)21(18-9-5-6-10-20(18)35-14)31-13-29(15(2)25(26,27)28)24(34)22-23(33)19(32)11-12-30(22)31/h3-12,14-15,21,33H,13H2,1-2H3/t14-,15+,21+/m0/s1
InChIKeyGTDCLLNSBIEVET-PDSXEYIOSA-N
XLogP4.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 67471862) is 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C[C@@H]1Sc2ccccc2[C@H](N2CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn32)c2ccccc21.
What is the InChIKey of 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is GTDCLLNSBIEVET-PDSXEYIOSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-14-16-7-3-4-8-17(16)21(18-9-5-6-10-20(18)35-14)31-13-29(15(2)25(26,27)28)24(34)22-23(33)19(32)11-12-30(22)31/h3-12,14-15,21,33H,13H2,1-2H3/t14-,15+,21+/m0/s1.
What are the key properties of 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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 501.53 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-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 67471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).