1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

C19H19N3O4 — CID 155910154

IUPAC1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESCOc1cc(-c2nnc3n2Cc2ccccc2OC3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-23-15-8-13(9-16(24-2)18(15)25-3)19-21-20-17-11-26-14-7-5-4-6-12(14)10-22(17)19/h4-9H,10-11H2,1-3H3
InChIKeyRDNTWBDUWMYJDD-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.91
Rot. Bonds4

About 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (PubChem CID 155910154) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
PubChem CID155910154
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESCOc1cc(-c2nnc3n2Cc2ccccc2OC3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-23-15-8-13(9-16(24-2)18(15)25-3)19-21-20-17-11-26-14-7-5-4-6-12(14)10-22(17)19/h4-9H,10-11H2,1-3H3
InChIKeyRDNTWBDUWMYJDD-UHFFFAOYSA-N
XLogP2.91
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine with MolForge

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Related Compounds

1-methyl-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 164690562
1-(1-methylimidazol-2-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138377665
7-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 3079271
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138379011
6,7-dimethoxy-3-phenyl-4-(3,4,5-trimethoxyphenyl)-2H-chromene
CID 162399745
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152485
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
1,4-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]piperazine
CID 22485481

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (CID 155910154) is 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is COc1cc(-c2nnc3n2Cc2ccccc2OC3)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The InChIKey is RDNTWBDUWMYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-23-15-8-13(9-16(24-2)18(15)25-3)19-21-20-17-11-26-14-7-5-4-6-12(14)10-22(17)19/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine has a molecular weight of 353.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is sourced from PubChem (CID 155910154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).