6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one

C19H20N4O3 — CID 67663268

IUPAC6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one
SMILESCN(C)C=C1CCN(Cc2ccc([N+](=O)[O-])cc2)c2ncccc2C1=O
InChIInChI=1S/C19H20N4O3/c1-21(2)13-15-9-11-22(19-17(18(15)24)4-3-10-20-19)12-14-5-7-16(8-6-14)23(25)26/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyKCSTZCVXNJCLSM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.03
Rot. Bonds4

About 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one

6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one (PubChem CID 67663268) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one.

Molecular Properties

Compound Name6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one
PubChem CID67663268
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one
SMILESCN(C)C=C1CCN(Cc2ccc([N+](=O)[O-])cc2)c2ncccc2C1=O
InChIInChI=1S/C19H20N4O3/c1-21(2)13-15-9-11-22(19-17(18(15)24)4-3-10-20-19)12-14-5-7-16(8-6-14)23(25)26/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyKCSTZCVXNJCLSM-UHFFFAOYSA-N
XLogP3.03
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 6372849
(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3033794
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one
CID 54552519
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(7E)-7-(dimethylaminomethylidene)-5,6-dihydroquinolin-8-one
CID 11063497
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
CID 156828123

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one?
The IUPAC name of 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one (CID 67663268) is 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one.
What is the SMILES notation for 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one?
The canonical SMILES for 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one is CN(C)C=C1CCN(Cc2ccc([N+](=O)[O-])cc2)c2ncccc2C1=O.
What is the InChIKey of 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one?
The InChIKey is KCSTZCVXNJCLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-21(2)13-15-9-11-22(19-17(18(15)24)4-3-10-20-19)12-14-5-7-16(8-6-14)23(25)26/h3-8,10,13H,9,11-12H2,1-2H3.
What are the key properties of 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one?
6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one has a molecular weight of 352.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one is sourced from PubChem (CID 67663268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).