7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H28N4O2 — CID 45174418

IUPAC7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1cc(C)c(CN2CCc3nnc(C4CCCO4)n3CC2)cc1C
InChIInChI=1S/C20H28N4O2/c1-14-12-18(25-3)15(2)11-16(14)13-23-7-6-19-21-22-20(24(19)9-8-23)17-5-4-10-26-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyUBQWQVJHILFCEW-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.81
Rot. Bonds4

About 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 45174418) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID45174418
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1cc(C)c(CN2CCc3nnc(C4CCCO4)n3CC2)cc1C
InChIInChI=1S/C20H28N4O2/c1-14-12-18(25-3)15(2)11-16(14)13-23-7-6-19-21-22-20(24(19)9-8-23)17-5-4-10-26-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyUBQWQVJHILFCEW-UHFFFAOYSA-N
XLogP2.81
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 45174418) is 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1cc(C)c(CN2CCc3nnc(C4CCCO4)n3CC2)cc1C.
What is the InChIKey of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is UBQWQVJHILFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-12-18(25-3)15(2)11-16(14)13-23-7-6-19-21-22-20(24(19)9-8-23)17-5-4-10-26-17/h11-12,17H,4-10,13H2,1-3H3.
What are the key properties of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 356.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 45174418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).