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

C24H21N3O3S — CID 70368745

IUPAC3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C1CC1
InChIInChI=1S/C24H21N3O3S/c28-19-11-12-26-22(23(19)29)24(30)25(16-9-10-16)14-27(26)21-17-6-2-1-5-15(17)13-31-20-8-4-3-7-18(20)21/h1-8,11-12,16,21,29H,9-10,13-14H2
InChIKeyWPRDZWYSDPBMSM-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.46
Rot. Bonds2

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

3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368745) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368745
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C1CC1
InChIInChI=1S/C24H21N3O3S/c28-19-11-12-26-22(23(19)29)24(30)25(16-9-10-16)14-27(26)21-17-6-2-1-5-15(17)13-31-20-8-4-3-7-18(20)21/h1-8,11-12,16,21,29H,9-10,13-14H2
InChIKeyWPRDZWYSDPBMSM-UHFFFAOYSA-N
XLogP3.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368745) is 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C1CC1.
What is the InChIKey of 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is WPRDZWYSDPBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-19-11-12-26-22(23(19)29)24(30)25(16-9-10-16)14-27(26)21-17-6-2-1-5-15(17)13-31-20-8-4-3-7-18(20)21/h1-8,11-12,16,21,29H,9-10,13-14H2.
What are the key properties of 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 431.52 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).