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

C25H22ClN3O2S — CID 134384893

IUPAC1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3CSc3c(Cl)cccc31)CN(C1CC1)C2=O
InChIInChI=1S/C25H22ClN3O2S/c1-15-21(30)11-12-28-22(15)25(31)27(17-9-10-17)14-29(28)23-18-6-3-2-5-16(18)13-32-24-19(23)7-4-8-20(24)26/h2-8,11-12,17,23H,9-10,13-14H2,1H3
InChIKeyJYOVERYYHHIASX-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.72
Rot. Bonds2

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

1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134384893) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134384893
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3CSc3c(Cl)cccc31)CN(C1CC1)C2=O
InChIInChI=1S/C25H22ClN3O2S/c1-15-21(30)11-12-28-22(15)25(31)27(17-9-10-17)14-29(28)23-18-6-3-2-5-16(18)13-32-24-19(23)7-4-8-20(24)26/h2-8,11-12,17,23H,9-10,13-14H2,1H3
InChIKeyJYOVERYYHHIASX-UHFFFAOYSA-N
XLogP4.72
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-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-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134384893) is 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3c(Cl)cccc31)CN(C1CC1)C2=O.
What is the InChIKey of 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is JYOVERYYHHIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-15-21(30)11-12-28-22(15)25(31)27(17-9-10-17)14-29(28)23-18-6-3-2-5-16(18)13-32-24-19(23)7-4-8-20(24)26/h2-8,11-12,17,23H,9-10,13-14H2,1H3.
What are the key properties of 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 463.99 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-cyclopropyl-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134384893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).