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

C26H27N3O5S — CID 70368464

IUPAC1-(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
SMILESCOCC(COC)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C26H27N3O5S/c1-33-13-18(14-34-2)27-16-29(28-12-11-21(30)25(31)24(28)26(27)32)23-19-8-4-3-7-17(19)15-35-22-10-6-5-9-20(22)23/h3-12,18,23,31H,13-16H2,1-2H3
InChIKeyNKFDNDGZVJLVQK-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.96
Rot. Bonds6

About 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

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 (PubChem CID 70368464) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID70368464
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name1-(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
SMILESCOCC(COC)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C26H27N3O5S/c1-33-13-18(14-34-2)27-16-29(28-12-11-21(30)25(31)24(28)26(27)32)23-19-8-4-3-7-17(19)15-35-22-10-6-5-9-20(22)23/h3-12,18,23,31H,13-16H2,1-2H3
InChIKeyNKFDNDGZVJLVQK-UHFFFAOYSA-N
XLogP2.96
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(COC)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 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?
The InChIKey is NKFDNDGZVJLVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-33-13-18(14-34-2)27-16-29(28-12-11-21(30)25(31)24(28)26(27)32)23-19-8-4-3-7-17(19)15-35-22-10-6-5-9-20(22)23/h3-12,18,23,31H,13-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 493.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70368464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).