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

C24H23N3O3S — CID 70368448

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H23N3O3S/c1-15(2)25-14-27(26-12-11-19(28)23(29)22(26)24(25)30)21-17-8-4-3-7-16(17)13-31-20-10-6-5-9-18(20)21/h3-12,15,21,29H,13-14H2,1-2H3
InChIKeyOYJQMAQBYKWSMK-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.71
Rot. Bonds2

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368448) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368448
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H23N3O3S/c1-15(2)25-14-27(26-12-11-19(28)23(29)22(26)24(25)30)21-17-8-4-3-7-16(17)13-31-20-10-6-5-9-18(20)21/h3-12,15,21,29H,13-14H2,1-2H3
InChIKeyOYJQMAQBYKWSMK-UHFFFAOYSA-N
XLogP3.71
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368448) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-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-propan-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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is OYJQMAQBYKWSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-15(2)25-14-27(26-12-11-19(28)23(29)22(26)24(25)30)21-17-8-4-3-7-16(17)13-31-20-10-6-5-9-18(20)21/h3-12,15,21,29H,13-14H2,1-2H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-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-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 433.53 g/mol, XLogP of 3.71, 2 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)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).