N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide

C19H19FN2O2 — CID 57352832

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccccc1F)c1ccc2c(c1)NCCO2
InChIInChI=1S/C19H19FN2O2/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/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyKJKISBSTHVUMEV-ZDUSSCGKSA-N
MW326.37 g/mol
LogP3.52
Rot. Bonds4

About N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide

N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 57352832) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID57352832
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccccc1F)c1ccc2c(c1)NCCO2
InChIInChI=1S/C19H19FN2O2/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/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyKJKISBSTHVUMEV-ZDUSSCGKSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.52
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

(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 142190333
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 N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide (CID 57352832) is N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide is C[C@H](NC(=O)C=Cc1ccccc1F)c1ccc2c(c1)NCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is KJKISBSTHVUMEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN2O2/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/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 326.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 57352832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).