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

C20H22BrNO4 — CID 9109460

IUPAC(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22BrNO4/c1-13(2)20(22-19(23)9-6-15-5-8-18(21)26-15)14-4-7-16-17(12-14)25-11-3-10-24-16/h4-9,12-13,20H,3,10-11H2,1-2H3,(H,22,23)/b9-6+/t20-/m1/s1
InChIKeyCWUKQLVUAQDLSL-AQDCRGGLSA-N
MW420.30 g/mol
LogP4.73
Rot. Bonds5

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

(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide (PubChem CID 9109460) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide
PubChem CID9109460
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22BrNO4/c1-13(2)20(22-19(23)9-6-15-5-8-18(21)26-15)14-4-7-16-17(12-14)25-11-3-10-24-16/h4-9,12-13,20H,3,10-11H2,1-2H3,(H,22,23)/b9-6+/t20-/m1/s1
InChIKeyCWUKQLVUAQDLSL-AQDCRGGLSA-N
XLogP4.73
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
(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
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9258361
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide
CID 43022127
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide (CID 9109460) is (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide is CC(C)[C@@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide?
The InChIKey is CWUKQLVUAQDLSL-AQDCRGGLSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)20(22-19(23)9-6-15-5-8-18(21)26-15)14-4-7-16-17(12-14)25-11-3-10-24-16/h4-9,12-13,20H,3,10-11H2,1-2H3,(H,22,23)/b9-6+/t20-/m1/s1.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide has a molecular weight of 420.30 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 9109460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).