3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one

C13H19N3O — CID 134458706

IUPAC3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1CC)CCC(N)C(=O)N2C
InChIInChI=1S/C13H19N3O/c1-4-16-8-10-5-6-11(14)13(17)15(3)12(10)7-9(16)2/h7-8,11H,2,4-6,14H2,1,3H3
InChIKeyICMFUHBWVAQOSQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.18
Rot. Bonds1

About 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one

3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (PubChem CID 134458706) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
PubChem CID134458706
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1CC)CCC(N)C(=O)N2C
InChIInChI=1S/C13H19N3O/c1-4-16-8-10-5-6-11(14)13(17)15(3)12(10)7-9(16)2/h7-8,11H,2,4-6,14H2,1,3H3
InChIKeyICMFUHBWVAQOSQ-UHFFFAOYSA-N
XLogP1.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The IUPAC name of 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (CID 134458706) is 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.
What is the SMILES notation for 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The canonical SMILES for 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is C=C1C=C2C(=CN1CC)CCC(N)C(=O)N2C.
What is the InChIKey of 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The InChIKey is ICMFUHBWVAQOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-16-8-10-5-6-11(14)13(17)15(3)12(10)7-9(16)2/h7-8,11H,2,4-6,14H2,1,3H3.
What are the key properties of 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 134458706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).