1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H24FN3O2S — CID 163810912

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC1=C2C(=O)N(CCF)CN(C3c4ccccc4CSc4ccccc43)N2CCC1=O
InChIInChI=1S/C24H24FN3O2S/c1-16-20(29)10-12-27-22(16)24(30)26(13-11-25)15-28(27)23-18-7-3-2-6-17(18)14-31-21-9-5-4-8-19(21)23/h2-9,23H,10-15H2,1H3
InChIKeyNNDSYHSBGRUSGC-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.92
Rot. Bonds3

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 163810912) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID163810912
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC1=C2C(=O)N(CCF)CN(C3c4ccccc4CSc4ccccc43)N2CCC1=O
InChIInChI=1S/C24H24FN3O2S/c1-16-20(29)10-12-27-22(16)24(30)26(13-11-25)15-28(27)23-18-7-3-2-6-17(18)14-31-21-9-5-4-8-19(21)23/h2-9,23H,10-15H2,1H3
InChIKeyNNDSYHSBGRUSGC-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2,2-dimethylpropyl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484052
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385592
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1-methoxypropan-2-yl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820416
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484059
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1-hydroxybutan-2-yl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385582
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1R)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484121
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385611
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820363
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368746
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385272

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 163810912) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC1=C2C(=O)N(CCF)CN(C3c4ccccc4CSc4ccccc43)N2CCC1=O.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is NNDSYHSBGRUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16-20(29)10-12-27-22(16)24(30)26(13-11-25)15-28(27)23-18-7-3-2-6-17(18)14-31-21-9-5-4-8-19(21)23/h2-9,23H,10-15H2,1H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 437.54 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 163810912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).