N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide

C16H22FN3O — CID 166406275

IUPACN-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(F)ccc1N1CCCN(C)CC1
InChIInChI=1S/C16H22FN3O/c1-3-16(21)18-12-13-11-14(17)5-6-15(13)20-8-4-7-19(2)9-10-20/h3,5-6,11H,1,4,7-10,12H2,2H3,(H,18,21)
InChIKeyASVYZIRWAHNTRM-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.77
Rot. Bonds4

About N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide

N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 166406275) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID166406275
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(F)ccc1N1CCCN(C)CC1
InChIInChI=1S/C16H22FN3O/c1-3-16(21)18-12-13-11-14(17)5-6-15(13)20-8-4-7-19(2)9-10-20/h3,5-6,11H,1,4,7-10,12H2,2H3,(H,18,21)
InChIKeyASVYZIRWAHNTRM-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.77
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

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1,2,3,5-Tetrahydro-benzo(e)(1,4)diazepine-4-carboxylic acid tert-butyl ester
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2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (Z)-
CID 6604255
N-(5-fluoro-2-methylphenyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxamide
CID 2814486
2-(Diethylamino)-N-(2-methylphenyl)acetamide
CID 18570
N-[(4-fluorophenyl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 3349055
3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
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Quatacaine
CID 65685

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide (CID 166406275) is N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(F)ccc1N1CCCN(C)CC1.
What is the InChIKey of N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is ASVYZIRWAHNTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-16(21)18-12-13-11-14(17)5-6-15(13)20-8-4-7-19(2)9-10-20/h3,5-6,11H,1,4,7-10,12H2,2H3,(H,18,21).
What are the key properties of N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide?
N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 291.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166406275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).