N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide

C17H15FN2O2 — CID 167449607

IUPACN-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1
InChIInChI=1S/C17H15FN2O2/c1-2-17(21)19-11-7-8-12(13(18)9-11)15-10-22-16-6-4-3-5-14(16)20-15/h2-9,15,20H,1,10H2,(H,19,21)
InChIKeyDSIRRVOKODPBEJ-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.50
Rot. Bonds3

About N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide

N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide (PubChem CID 167449607) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide
PubChem CID167449607
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC NameN-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1
InChIInChI=1S/C17H15FN2O2/c1-2-17(21)19-11-7-8-12(13(18)9-11)15-10-22-16-6-4-3-5-14(16)20-15/h2-9,15,20H,1,10H2,(H,19,21)
InChIKeyDSIRRVOKODPBEJ-UHFFFAOYSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate
CID 167449499
3-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837207
N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687923
N-(4-cyclobutyloxy-3-fluorophenyl)-2-(prop-2-enoylamino)benzamide
CID 166420649
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837628
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412
N-[(1R)-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687862
N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide
CID 163980895
4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid
CID 167433935

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide (CID 167449607) is N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide?
The InChIKey is DSIRRVOKODPBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-2-17(21)19-11-7-8-12(13(18)9-11)15-10-22-16-6-4-3-5-14(16)20-15/h2-9,15,20H,1,10H2,(H,19,21).
What are the key properties of N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide?
N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide has a molecular weight of 298.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 167449607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).