5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one

C9H11N3O — CID 130314135

IUPAC5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one
SMILESCN1C(=O)CCCc2nccnc21
InChIInChI=1S/C9H11N3O/c1-12-8(13)4-2-3-7-9(12)11-6-5-10-7/h5-6H,2-4H2,1H3
InChIKeyCEJUWYCBKISBFG-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.78
Rot. Bonds

About 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one

5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one (PubChem CID 130314135) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one.

Molecular Properties

Compound Name5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one
PubChem CID130314135
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one
SMILESCN1C(=O)CCCc2nccnc21
InChIInChI=1S/C9H11N3O/c1-12-8(13)4-2-3-7-9(12)11-6-5-10-7/h5-6H,2-4H2,1H3
InChIKeyCEJUWYCBKISBFG-UHFFFAOYSA-N
XLogP0.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one?
The IUPAC name of 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one (CID 130314135) is 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one.
What is the SMILES notation for 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one?
The canonical SMILES for 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one is CN1C(=O)CCCc2nccnc21.
What is the InChIKey of 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one?
The InChIKey is CEJUWYCBKISBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12-8(13)4-2-3-7-9(12)11-6-5-10-7/h5-6H,2-4H2,1H3.
What are the key properties of 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one?
5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one has a molecular weight of 177.21 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one is sourced from PubChem (CID 130314135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).