5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

C25H24F3N3O3S — CID 134484288

IUPAC5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1Sc2ccccc2[C@@H](N2CN([C@H](C)C(F)(F)F)C(=O)C3=C(O)C(O)C=CN32)c2ccccc21
InChIInChI=1S/C25H24F3N3O3S/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/h3-12,14-15,19,21,32-33H,13H2,1-2H3/t14-,15-,19?,21+/m1/s1
InChIKeyTVPRGEFJMRIFTI-JBLWNQDMSA-N
MW503.55 g/mol
LogP4.87
Rot. Bonds2

About 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (PubChem CID 134484288) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
PubChem CID134484288
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1Sc2ccccc2[C@@H](N2CN([C@H](C)C(F)(F)F)C(=O)C3=C(O)C(O)C=CN32)c2ccccc21
InChIInChI=1S/C25H24F3N3O3S/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/h3-12,14-15,19,21,32-33H,13H2,1-2H3/t14-,15-,19?,21+/m1/s1
InChIKeyTVPRGEFJMRIFTI-JBLWNQDMSA-N
XLogP4.87
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (CID 134484288) is 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is C[C@H]1Sc2ccccc2[C@@H](N2CN([C@H](C)C(F)(F)F)C(=O)C3=C(O)C(O)C=CN32)c2ccccc21.
What is the InChIKey of 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The InChIKey is TVPRGEFJMRIFTI-JBLWNQDMSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/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/h3-12,14-15,19,21,32-33H,13H2,1-2H3/t14-,15-,19?,21+/m1/s1.
What are the key properties of 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one has a molecular weight of 503.55 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 134484288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).