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

C25H24ClN3O3 — CID 70820369

IUPAC1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3COc3ccc(Cl)cc31)CN(C(C)C)C2=O
InChIInChI=1S/C25H24ClN3O3/c1-15(2)27-14-29(28-11-10-21(30)16(3)23(28)25(27)31)24-19-7-5-4-6-17(19)13-32-22-9-8-18(26)12-20(22)24/h4-12,15,24H,13-14H2,1-3H3
InChIKeyAJAOOAPWTBGVOF-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.25
Rot. Bonds2

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

1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70820369) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70820369
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccccc3COc3ccc(Cl)cc31)CN(C(C)C)C2=O
InChIInChI=1S/C25H24ClN3O3/c1-15(2)27-14-29(28-11-10-21(30)16(3)23(28)25(27)31)24-19-7-5-4-6-17(19)13-32-22-9-8-18(26)12-20(22)24/h4-12,15,24H,13-14H2,1-3H3
InChIKeyAJAOOAPWTBGVOF-UHFFFAOYSA-N
XLogP4.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-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-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70820369) is 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N(C1c3ccccc3COc3ccc(Cl)cc31)CN(C(C)C)C2=O.
What is the InChIKey of 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is AJAOOAPWTBGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-15(2)27-14-29(28-11-10-21(30)16(3)23(28)25(27)31)24-19-7-5-4-6-17(19)13-32-22-9-8-18(26)12-20(22)24/h4-12,15,24H,13-14H2,1-3H3.
What are the key properties of 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 449.94 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70820369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).