3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

C12H17N3O2 — CID 139368092

IUPAC3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)C(N)CC2
InChIInChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3
InChIKeyROWKDMLEMBAIGS-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.10
Rot. Bonds1

About 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 139368092) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID139368092
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)C(N)CC2
InChIInChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3
InChIKeyROWKDMLEMBAIGS-UHFFFAOYSA-N
XLogP0.10
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione with MolForge

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Related Compounds

5,6-dimethyl-2-oxo-N-(2-oxoazepan-3-yl)-1H-pyridine-3-carboxamide
CID 70723092
N-(5-(azepane-1-carbonyl)-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)butyramide
CID 45498220
N-(5-(azepane-1-carbonyl)-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)pivalamide
CID 45498221
N-(5-(azepane-1-carbonyl)-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)cyclopropanecarboxamide
CID 45498223
(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458695
3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458705
3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
CID 134458706
2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide
CID 134458710
(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458719
(3R)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458722
3-Amino-1,7-dimethyl-4,5-dihydro-1H-pyrido[4,3-b]azepine-2,8(3H,7H)-dione
CID 134458833
3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
CID 134458834

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 139368092) is 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is CCn1cc2c(cc1=O)N(C)C(=O)C(N)CC2.
What is the InChIKey of 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is ROWKDMLEMBAIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 235.29 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 139368092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).