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

C26H27N3O3S — CID 134385582

IUPAC1-(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
SMILESCCC(CO)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O
InChIInChI=1S/C26H27N3O3S/c1-3-19(14-30)27-16-29(28-13-12-22(31)17(2)24(28)26(27)32)25-20-9-5-4-8-18(20)15-33-23-11-7-6-10-21(23)25/h4-13,19,25,30H,3,14-16H2,1-2H3
InChIKeyMOEFVZMJFHXAOT-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 134385582) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID134385582
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1-(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
SMILESCCC(CO)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O
InChIInChI=1S/C26H27N3O3S/c1-3-19(14-30)27-16-29(28-13-12-22(31)17(2)24(28)26(27)32)25-20-9-5-4-8-18(20)15-33-23-11-7-6-10-21(23)25/h4-13,19,25,30H,3,14-16H2,1-2H3
InChIKeyMOEFVZMJFHXAOT-UHFFFAOYSA-N
XLogP3.67
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-hydroxybutan-2-yl)-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-(1-hydroxybutan-2-yl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385582) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CO)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O.
What is the InChIKey of 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?
The InChIKey is MOEFVZMJFHXAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-19(14-30)27-16-29(28-13-12-22(31)17(2)24(28)26(27)32)25-20-9-5-4-8-18(20)15-33-23-11-7-6-10-21(23)25/h4-13,19,25,30H,3,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 461.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134385582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).