2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone

C17H23N7O2 — CID 97413559

IUPAC2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COCc1nnn2c1CN(c1cnccn1)CCC2)N1CCCC1
InChIInChI=1S/C17H23N7O2/c25-17(22-6-1-2-7-22)13-26-12-14-15-11-23(16-10-18-4-5-19-16)8-3-9-24(15)21-20-14/h4-5,10H,1-3,6-9,11-13H2
InChIKeyJXUIRBXSBJKQSY-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.62
Rot. Bonds5

About 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone

2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97413559) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97413559
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COCc1nnn2c1CN(c1cnccn1)CCC2)N1CCCC1
InChIInChI=1S/C17H23N7O2/c25-17(22-6-1-2-7-22)13-26-12-14-15-11-23(16-10-18-4-5-19-16)8-3-9-24(15)21-20-14/h4-5,10H,1-3,6-9,11-13H2
InChIKeyJXUIRBXSBJKQSY-UHFFFAOYSA-N
XLogP0.62
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
CID 97410134
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine
CID 97405178
3-(Cyclopropylmethoxymethyl)-5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97405204
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97405231
N,N-dimethyl-2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine
CID 97410131
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]acetamide
CID 97517016
3-(Ethoxymethyl)-5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 134071747

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone (CID 97413559) is 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone is O=C(COCc1nnn2c1CN(c1cnccn1)CCC2)N1CCCC1.
What is the InChIKey of 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is JXUIRBXSBJKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c25-17(22-6-1-2-7-22)13-26-12-14-15-11-23(16-10-18-4-5-19-16)8-3-9-24(15)21-20-14/h4-5,10H,1-3,6-9,11-13H2.
What are the key properties of 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone?
2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 357.42 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97413559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).