(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

C21H22FNO3 — CID 95081063

IUPAC(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCC[C@@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FNO3/c1-2-18(16-8-10-19-20(14-16)26-13-5-12-25-19)23-21(24)11-9-15-6-3-4-7-17(15)22/h3-4,6-11,14,18H,2,5,12-13H2,1H3,(H,23,24)/b11-9+/t18-/m1/s1
InChIKeyALGYCKCDEMYFBE-SXAWMYDMSA-N
MW355.41 g/mol
LogP4.27
Rot. Bonds5

About (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 95081063) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID95081063
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCC[C@@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FNO3/c1-2-18(16-8-10-19-20(14-16)26-13-5-12-25-19)23-21(24)11-9-15-6-3-4-7-17(15)22/h3-4,6-11,14,18H,2,5,12-13H2,1H3,(H,23,24)/b11-9+/t18-/m1/s1
InChIKeyALGYCKCDEMYFBE-SXAWMYDMSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.27
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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
(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-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 57352832
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide (CID 95081063) is (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide is CC[C@@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is ALGYCKCDEMYFBE-SXAWMYDMSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-2-18(16-8-10-19-20(14-16)26-13-5-12-25-19)23-21(24)11-9-15-6-3-4-7-17(15)22/h3-4,6-11,14,18H,2,5,12-13H2,1H3,(H,23,24)/b11-9+/t18-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 355.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 95081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).