1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H20F5N3O3S — CID 134385136

IUPAC1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(/C=C/N1CN([C@H]2c3cc(F)ccc3CSc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C26H20F5N3O3S/c1-14(26(29,30)31)6-8-32-13-34(33-9-7-20(35)24(36)23(33)25(32)37)22-18-10-16(27)3-2-15(18)12-38-21-5-4-17(28)11-19(21)22/h2-11,14,22,36H,12-13H2,1H3/b8-6+/t14?,22-/m0/s1
InChIKeyAQFOHDNUKMBIDP-NOJDZTJGSA-N
MW549.52 g/mol
LogP5.29
Rot. Bonds3

About 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134385136) has the molecular formula C26H20F5N3O3S and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134385136
Molecular FormulaC26H20F5N3O3S
Molecular Weight549.52 g/mol
Exact Mass549.11
IUPAC Name1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(/C=C/N1CN([C@H]2c3cc(F)ccc3CSc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C26H20F5N3O3S/c1-14(26(29,30)31)6-8-32-13-34(33-9-7-20(35)24(36)23(33)25(32)37)22-18-10-16(27)3-2-15(18)12-38-21-5-4-17(28)11-19(21)22/h2-11,14,22,36H,12-13H2,1H3/b8-6+/t14?,22-/m0/s1
InChIKeyAQFOHDNUKMBIDP-NOJDZTJGSA-N
XLogP5.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-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 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385136) is 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(/C=C/N1CN([C@H]2c3cc(F)ccc3CSc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is AQFOHDNUKMBIDP-NOJDZTJGSA-N. The full InChI is InChI=1S/C26H20F5N3O3S/c1-14(26(29,30)31)6-8-32-13-34(33-9-7-20(35)24(36)23(33)25(32)37)22-18-10-16(27)3-2-15(18)12-38-21-5-4-17(28)11-19(21)22/h2-11,14,22,36H,12-13H2,1H3/b8-6+/t14?,22-/m0/s1.
What are the key properties of 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 549.52 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134385136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).