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

C27H29ClN4O3S — CID 162340250

IUPAC1-(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
SMILESCN1CCC(N2CN(C3c4ccccc4CSc4ccccc43)n3ccc(=O)c(O)c3C2=O)CC1.Cl
InChIInChI=1S/C27H28N4O3S.ClH/c1-28-13-10-19(11-14-28)29-17-31(30-15-12-22(32)26(33)25(30)27(29)34)24-20-7-3-2-6-18(20)16-35-23-9-5-4-8-21(23)24;/h2-9,12,15,19,24,33H,10-11,13-14,16-17H2,1H3;1H
InChIKeyZCGYYONVHRHZOA-UHFFFAOYSA-N
MW525.07 g/mol
LogP3.82
Rot. Bonds2

About 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

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 (PubChem CID 162340250) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162340250
Molecular FormulaC27H29ClN4O3S
Molecular Weight525.07 g/mol
Exact Mass524.16
IUPAC Name1-(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
SMILESCN1CCC(N2CN(C3c4ccccc4CSc4ccccc43)n3ccc(=O)c(O)c3C2=O)CC1.Cl
InChIInChI=1S/C27H28N4O3S.ClH/c1-28-13-10-19(11-14-28)29-17-31(30-15-12-22(32)26(33)25(30)27(29)34)24-20-7-3-2-6-18(20)16-35-23-9-5-4-8-21(23)24;/h2-9,12,15,19,24,33H,10-11,13-14,16-17H2,1H3;1H
InChIKeyZCGYYONVHRHZOA-UHFFFAOYSA-N
XLogP3.82
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.07
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 139336635
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
3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155419866
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1,3-dimethoxypropan-2-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368464
(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339
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-(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-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione
CID 172970475
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856
(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
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(N2CN(C3c4ccccc4CSc4ccccc43)n3ccc(=O)c(O)c3C2=O)CC1.Cl.
What is the InChIKey of 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?
The InChIKey is ZCGYYONVHRHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S.ClH/c1-28-13-10-19(11-14-28)29-17-31(30-15-12-22(32)26(33)25(30)27(29)34)24-20-7-3-2-6-18(20)16-35-23-9-5-4-8-21(23)24;/h2-9,12,15,19,24,33H,10-11,13-14,16-17H2,1H3;1H.
What are the key properties of 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?
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 has a molecular weight of 525.07 g/mol, XLogP of 3.82, 2 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-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride is sourced from PubChem (CID 162340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).