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

C13H18N2O — CID 134458884

IUPAC7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1CC)CCCC(=O)N2C
InChIInChI=1S/C13H18N2O/c1-4-15-9-11-6-5-7-13(16)14(3)12(11)8-10(15)2/h8-9H,2,4-7H2,1,3H3
InChIKeySXZTXMIHWHIMMA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds1

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

7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (PubChem CID 134458884) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
PubChem CID134458884
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
SMILESC=C1C=C2C(=CN1CC)CCCC(=O)N2C
InChIInChI=1S/C13H18N2O/c1-4-15-9-11-6-5-7-13(16)14(3)12(11)8-10(15)2/h8-9H,2,4-7H2,1,3H3
InChIKeySXZTXMIHWHIMMA-UHFFFAOYSA-N
XLogP2.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The IUPAC name of 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one (CID 134458884) is 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one.
What is the SMILES notation for 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The canonical SMILES for 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is C=C1C=C2C(=CN1CC)CCCC(=O)N2C.
What is the InChIKey of 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
The InChIKey is SXZTXMIHWHIMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-15-9-11-6-5-7-13(16)14(3)12(11)8-10(15)2/h8-9H,2,4-7H2,1,3H3.
What are the key properties of 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one?
7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 134458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).