N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide

C20H19FN2O3 — CID 166413474

IUPACN-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOc3ccc(F)cc3C2)cc1
InChIInChI=1S/C20H19FN2O3/c1-3-19(24)22(2)17-7-4-14(5-8-17)20(25)23-10-11-26-18-9-6-16(21)12-15(18)13-23/h3-9,12H,1,10-11,13H2,2H3
InChIKeyOALYCKFLJMMVOV-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.01
Rot. Bonds3

About N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide

N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide (PubChem CID 166413474) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
PubChem CID166413474
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC NameN-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOc3ccc(F)cc3C2)cc1
InChIInChI=1S/C20H19FN2O3/c1-3-19(24)22(2)17-7-4-14(5-8-17)20(25)23-10-11-26-18-9-6-16(21)12-15(18)13-23/h3-9,12H,1,10-11,13H2,2H3
InChIKeyOALYCKFLJMMVOV-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
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-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414107
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413662
N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413641
N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
CID 166414223
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413522
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167884693
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide (CID 166413474) is N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCOc3ccc(F)cc3C2)cc1.
What is the InChIKey of N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is OALYCKFLJMMVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-3-19(24)22(2)17-7-4-14(5-8-17)20(25)23-10-11-26-18-9-6-16(21)12-15(18)13-23/h3-9,12H,1,10-11,13H2,2H3.
What are the key properties of N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide?
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 354.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166413474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).