(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione

C12H13N3O2 — CID 45378921

IUPAC(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
SMILESCN(C)/C=C1\CC(=O)Nc2ccncc2C1=O
InChIInChI=1S/C12H13N3O2/c1-15(2)7-8-5-11(16)14-10-3-4-13-6-9(10)12(8)17/h3-4,6-7H,5H2,1-2H3,(H,14,16)/b8-7+
InChIKeyOELFOBSBQOLVIX-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.05
Rot. Bonds1

About (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione

(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione (PubChem CID 45378921) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
PubChem CID45378921
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
SMILESCN(C)/C=C1\CC(=O)Nc2ccncc2C1=O
InChIInChI=1S/C12H13N3O2/c1-15(2)7-8-5-11(16)14-10-3-4-13-6-9(10)12(8)17/h3-4,6-7H,5H2,1-2H3,(H,14,16)/b8-7+
InChIKeyOELFOBSBQOLVIX-BQYQJAHWSA-N
XLogP1.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione with MolForge

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Related Compounds

4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
CID 66935066
(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
CID 45379057
(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
CID 67433554
(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
CID 59405018
1H-1,7-naphthyridine-2,4-dione
CID 125415230
(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
CID 5468963
(4Z)-4-benzylidene-1H-1-benzazepine-2,5-dione
CID 50990375
14-methoxy-4,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
CID 24828984
3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 18952402
6-(dimethylaminomethylidene)-7,8-dihydroquinolin-5-one
CID 54008411
3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-4-carboxamide
CID 175778528
2-oxo-1,3-dihydropyrrolo[2,3-c]pyridine-4-carbaldehyde
CID 130115991

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione (CID 45378921) is (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione is CN(C)/C=C1\CC(=O)Nc2ccncc2C1=O.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione?
The InChIKey is OELFOBSBQOLVIX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15(2)7-8-5-11(16)14-10-3-4-13-6-9(10)12(8)17/h3-4,6-7H,5H2,1-2H3,(H,14,16)/b8-7+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione?
(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione has a molecular weight of 231.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione is sourced from PubChem (CID 45378921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).