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

C27H22N4O3S — CID 70368746

IUPAC1-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1ccccn1
InChIInChI=1S/C27H22N4O3S/c32-22-12-14-30-25(26(22)33)27(34)29(15-19-8-5-6-13-28-19)17-31(30)24-20-9-2-1-7-18(20)16-35-23-11-4-3-10-21(23)24/h1-14,24,33H,15-17H2
InChIKeyXDLIFTPETIBOGM-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.90
Rot. Bonds3

About 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

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 (PubChem CID 70368746) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID70368746
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name1-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1ccccn1
InChIInChI=1S/C27H22N4O3S/c32-22-12-14-30-25(26(22)33)27(34)29(15-19-8-5-6-13-28-19)17-31(30)24-20-9-2-1-7-18(20)16-35-23-11-4-3-10-21(23)24/h1-14,24,33H,15-17H2
InChIKeyXDLIFTPETIBOGM-UHFFFAOYSA-N
XLogP3.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368484
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
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
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)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione
CID 172970475
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
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607651
5-hydroxy-1-[(11S)-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368676
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
(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 167027996
7-chloro-1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484126
(2S)-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 167028056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1ccccn1.
What is the InChIKey of 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?
The InChIKey is XDLIFTPETIBOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c32-22-12-14-30-25(26(22)33)27(34)29(15-19-8-5-6-13-28-19)17-31(30)24-20-9-2-1-7-18(20)16-35-23-11-4-3-10-21(23)24/h1-14,24,33H,15-17H2.
What are the key properties of 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?
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 has a molecular weight of 482.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70368746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).