2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone

C14H23N5O2 — CID 97410164

IUPAC2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1
InChIInChI=1S/C14H23N5O2/c1-21-11-14(20)18-7-4-8-19-12(15-16-13(19)10-18)9-17-5-2-3-6-17/h2-11H2,1H3
InChIKeyJFXOIINOBACFCW-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.25
Rot. Bonds4

About 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone

2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (PubChem CID 97410164) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
PubChem CID97410164
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1
InChIInChI=1S/C14H23N5O2/c1-21-11-14(20)18-7-4-8-19-12(15-16-13(19)10-18)9-17-5-2-3-6-17/h2-11H2,1H3
InChIKeyJFXOIINOBACFCW-UHFFFAOYSA-N
XLogP0.25
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[8-(2-Methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405585
2-Ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97405621
2-Methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97519772
2-Methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97519782
2-Ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97519786
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53498289
1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181103
1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181104
2-methoxy-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 56715465
1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane
CID 91839976
2-methoxy-N-[(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 95211341
2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 95211342

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (CID 97410164) is 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is COCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1.
What is the InChIKey of 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The InChIKey is JFXOIINOBACFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-21-11-14(20)18-7-4-8-19-12(15-16-13(19)10-18)9-17-5-2-3-6-17/h2-11H2,1H3.
What are the key properties of 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone has a molecular weight of 293.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 97410164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).