N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide

C20H25N3O3 — CID 166408600

IUPACN-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(=O)N3CCCCCC32)cc1
InChIInChI=1S/C20H25N3O3/c1-2-17(24)21-14-15-7-9-16(10-8-15)20(26)23-13-11-19(25)22-12-5-3-4-6-18(22)23/h2,7-10,18H,1,3-6,11-14H2,(H,21,24)
InChIKeyWWBZNDILHPLQJX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.06
Rot. Bonds4

About N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166408600) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166408600
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(=O)N3CCCCCC32)cc1
InChIInChI=1S/C20H25N3O3/c1-2-17(24)21-14-15-7-9-16(10-8-15)20(26)23-13-11-19(25)22-12-5-3-4-6-18(22)23/h2,7-10,18H,1,3-6,11-14H2,(H,21,24)
InChIKeyWWBZNDILHPLQJX-UHFFFAOYSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404769
N-[[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]methyl]prop-2-enamide
CID 166403647
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405747
N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411170
N-[[4-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410478
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
CID 102559378
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-[[4-[4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410425
N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide (CID 166408600) is N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCC(=O)N3CCCCCC32)cc1.
What is the InChIKey of N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is WWBZNDILHPLQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-17(24)21-14-15-7-9-16(10-8-15)20(26)23-13-11-19(25)22-12-5-3-4-6-18(22)23/h2,7-10,18H,1,3-6,11-14H2,(H,21,24).
What are the key properties of N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166408600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).