3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

C20H26N4O3 — CID 56718427

IUPAC3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCc2nnc(C3CCCO3)n2CC1
InChIInChI=1S/C20H26N4O3/c1-26-16-6-3-2-5-15(16)8-9-19(25)23-11-10-18-21-22-20(24(18)13-12-23)17-7-4-14-27-17/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyXATXWFJDAZCCCU-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.16
Rot. Bonds5

About 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 56718427) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID56718427
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCc2nnc(C3CCCO3)n2CC1
InChIInChI=1S/C20H26N4O3/c1-26-16-6-3-2-5-15(16)8-9-19(25)23-11-10-18-21-22-20(24(18)13-12-23)17-7-4-14-27-17/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyXATXWFJDAZCCCU-UHFFFAOYSA-N
XLogP2.16
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one with MolForge

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110399849
3-(2-methoxyphenyl)-1-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-1-one
CID 110395785
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110708802
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260199
7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56855517

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (CID 56718427) is 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is COc1ccccc1CCC(=O)N1CCc2nnc(C3CCCO3)n2CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is XATXWFJDAZCCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-16-6-3-2-5-15(16)8-9-19(25)23-11-10-18-21-22-20(24(18)13-12-23)17-7-4-14-27-17/h2-3,5-6,17H,4,7-14H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 370.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 56718427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).