3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one

C9H16N4O — CID 130341288

IUPAC3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one
SMILESC/N=C/C1=C(N)CCC(N)C(=O)N1C
InChIInChI=1S/C9H16N4O/c1-12-5-8-6(10)3-4-7(11)9(14)13(8)2/h5,7H,3-4,10-11H2,1-2H3/b12-5+
InChIKeyBXDRECFIHHBZQD-LFYBBSHMSA-N
MW196.25 g/mol
LogP-0.56
Rot. Bonds1

About 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one

3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one (PubChem CID 130341288) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one
PubChem CID130341288
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one
SMILESC/N=C/C1=C(N)CCC(N)C(=O)N1C
InChIInChI=1S/C9H16N4O/c1-12-5-8-6(10)3-4-7(11)9(14)13(8)2/h5,7H,3-4,10-11H2,1-2H3/b12-5+
InChIKeyBXDRECFIHHBZQD-LFYBBSHMSA-N
XLogP-0.56
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-methylpiperidine-2,6-dione;hydrobromide
CID 146401292
3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458833
(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one
CID 142375343
(6S)-6-amino-2-chloro-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 134417636
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 130314087
3-amino-1-methylpyrrolidin-2-one;hydrochloride
CID 67280315
8-amino-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 121207180
(3S)-3-amino-1-methylpiperidin-2-one
CID 67416126
(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
CID 134607539
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-methylazepan-2-one;hydrochloride
CID 67416250
(3S)-3-amino-1-(2-methylpropyl)piperidine-2,6-dione
CID 39221101

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one (CID 130341288) is 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one is C/N=C/C1=C(N)CCC(N)C(=O)N1C.
What is the InChIKey of 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one?
The InChIKey is BXDRECFIHHBZQD-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H16N4O/c1-12-5-8-6(10)3-4-7(11)9(14)13(8)2/h5,7H,3-4,10-11H2,1-2H3/b12-5+.
What are the key properties of 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one?
3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one has a molecular weight of 196.25 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-1-methyl-7-(methyliminomethyl)-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 130341288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).