3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C14H20N4O3 — CID 108547814

IUPAC3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C14H20N4O3/c1-21-10-3-13(19)17-6-2-7-18(9-8-17)14(20)12-11-15-4-5-16-12/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJJGICSWBIPYSMS-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.19
Rot. Bonds4

About 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108547814) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108547814
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C14H20N4O3/c1-21-10-3-13(19)17-6-2-7-18(9-8-17)14(20)12-11-15-4-5-16-12/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJJGICSWBIPYSMS-UHFFFAOYSA-N
XLogP0.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
1-piperidin-1-yl-3-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110664962
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
3-(4-chlorophenyl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536947
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 108547814) is 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is COCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JJGICSWBIPYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-21-10-3-13(19)17-6-2-7-18(9-8-17)14(20)12-11-15-4-5-16-12/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 292.34 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108547814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).