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

C12H17N3O — CID 134458834

IUPAC3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1C)CCC(N)C(=O)N2C
InChIInChI=1S/C12H17N3O/c1-8-6-11-9(7-14(8)2)4-5-10(13)12(16)15(11)3/h6-7,10H,1,4-5,13H2,2-3H3
InChIKeyKXIDARLYFVAOCL-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.79
Rot. Bonds

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

3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (PubChem CID 134458834) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
PubChem CID134458834
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1C)CCC(N)C(=O)N2C
InChIInChI=1S/C12H17N3O/c1-8-6-11-9(7-14(8)2)4-5-10(13)12(16)15(11)3/h6-7,10H,1,4-5,13H2,2-3H3
InChIKeyKXIDARLYFVAOCL-UHFFFAOYSA-N
XLogP0.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The IUPAC name of 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (CID 134458834) is 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.
What is the SMILES notation for 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The canonical SMILES for 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is C=C1C=C2C(=CN1C)CCC(N)C(=O)N2C.
What is the InChIKey of 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The InChIKey is KXIDARLYFVAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-6-11-9(7-14(8)2)4-5-10(13)12(16)15(11)3/h6-7,10H,1,4-5,13H2,2-3H3.
What are the key properties of 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 134458834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).