(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen

C21H29FN2O2 — CID 142190333

IUPAC(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen
SMILESCC.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2.[H][H].[H][H]
InChIInChI=1S/C19H19FN2O2.C2H6.2H2/c1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;1-2;;/h2-9,12-13,21H,10-11H2,1H3,(H,22,23);1-2H3;2*1H/b9-7+;;;
InChIKeyGKXDYLOMLSKHNC-UVUKSMQLSA-N
MW360.47 g/mol
LogP5.04
Rot. Bonds4

About (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen

(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen (PubChem CID 142190333) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen
PubChem CID142190333
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen
SMILESCC.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2.[H][H].[H][H]
InChIInChI=1S/C19H19FN2O2.C2H6.2H2/c1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;1-2;;/h2-9,12-13,21H,10-11H2,1H3,(H,22,23);1-2H3;2*1H/b9-7+;;;
InChIKeyGKXDYLOMLSKHNC-UVUKSMQLSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.04
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

N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 57352832
bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane
CID 158229320
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 95081063
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen?
The IUPAC name of (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen (CID 142190333) is (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen is CC.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2.[H][H].[H][H].
What is the InChIKey of (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen?
The InChIKey is GKXDYLOMLSKHNC-UVUKSMQLSA-N. The full InChI is InChI=1S/C19H19FN2O2.C2H6.2H2/c1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;1-2;;/h2-9,12-13,21H,10-11H2,1H3,(H,22,23);1-2H3;2*1H/b9-7+;;;.
What are the key properties of (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen?
(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen has a molecular weight of 360.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 142190333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).