N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

C22H22FN3O3 — CID 166411881

IUPACN-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H22FN3O3/c1-2-20(27)24-19-10-6-17(7-11-19)22(29)26-13-3-12-25(14-15-26)21(28)16-4-8-18(23)9-5-16/h2,4-11H,1,3,12-15H2,(H,24,27)
InChIKeyOHJDXHXVCWKXPZ-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.94
Rot. Bonds4

About N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166411881) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166411881
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H22FN3O3/c1-2-20(27)24-19-10-6-17(7-11-19)22(29)26-13-3-12-25(14-15-26)21(28)16-4-8-18(23)9-5-16/h2,4-11H,1,3,12-15H2,(H,24,27)
InChIKeyOHJDXHXVCWKXPZ-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide
CID 166411790
N-[4-(piperidine-1-carbonyl)phenyl]buta-2,3-dienamide
CID 134556324
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (CID 166411881) is N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is OHJDXHXVCWKXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-20(27)24-19-10-6-17(7-11-19)22(29)26-13-3-12-25(14-15-26)21(28)16-4-8-18(23)9-5-16/h2,4-11H,1,3,12-15H2,(H,24,27).
What are the key properties of N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 395.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166411881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).