1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H25N3O4S — CID 70368741

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H25N3O4S/c1-16(13-32-2)26-15-28(27-12-11-20(29)24(30)23(27)25(26)31)22-18-8-4-3-7-17(18)14-33-21-10-6-5-9-19(21)22/h3-12,16,22,30H,13-15H2,1-2H3
InChIKeyZVFYVHRVXPCGLU-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.34
Rot. Bonds4

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368741) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368741
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H25N3O4S/c1-16(13-32-2)26-15-28(27-12-11-20(29)24(30)23(27)25(26)31)22-18-8-4-3-7-17(18)14-33-21-10-6-5-9-19(21)22/h3-12,16,22,30H,13-15H2,1-2H3
InChIKeyZVFYVHRVXPCGLU-UHFFFAOYSA-N
XLogP3.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368741) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COCC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is ZVFYVHRVXPCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16(13-32-2)26-15-28(27-12-11-20(29)24(30)23(27)25(26)31)22-18-8-4-3-7-17(18)14-33-21-10-6-5-9-19(21)22/h3-12,16,22,30H,13-15H2,1-2H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 463.56 g/mol, XLogP of 3.34, 4 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-methoxypropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).