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

C27H29N3O2S — CID 134484052

IUPAC1-(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
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN(CC(C)(C)C)C2=O
InChIInChI=1S/C27H29N3O2S/c1-18-22(31)13-14-29-24(18)26(32)28(16-27(2,3)4)17-30(29)25-20-10-6-5-9-19(20)15-33-23-12-8-7-11-21(23)25/h5-14,25H,15-17H2,1-4H3
InChIKeyZIBJFFNAZSYHDL-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.95
Rot. Bonds2

About 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

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 (PubChem CID 134484052) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID134484052
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name1-(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
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN(CC(C)(C)C)C2=O
InChIInChI=1S/C27H29N3O2S/c1-18-22(31)13-14-29-24(18)26(32)28(16-27(2,3)4)17-30(29)25-20-10-6-5-9-19(20)15-33-23-12-8-7-11-21(23)25/h5-14,25H,15-17H2,1-4H3
InChIKeyZIBJFFNAZSYHDL-UHFFFAOYSA-N
XLogP4.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385272
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)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368763
1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820377
1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134384893
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN(CC(C)(C)C)C2=O.
What is the InChIKey of 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?
The InChIKey is ZIBJFFNAZSYHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-22(31)13-14-29-24(18)26(32)28(16-27(2,3)4)17-30(29)25-20-10-6-5-9-19(20)15-33-23-12-8-7-11-21(23)25/h5-14,25H,15-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 459.62 g/mol, XLogP of 4.95, 2 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-(2,2-dimethylpropyl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).