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

C22H24FNO3 — CID 7694591

IUPAC(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24FNO3/c1-15(2)22(17-7-10-19-20(14-17)27-13-3-12-26-19)24-21(25)11-6-16-4-8-18(23)9-5-16/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)/b11-6+/t22-/m1/s1
InChIKeyKGDVKWKIGPRDTQ-NOUTYMABSA-N
MW369.44 g/mol
LogP4.51
Rot. Bonds5

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

(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 7694591) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID7694591
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24FNO3/c1-15(2)22(17-7-10-19-20(14-17)27-13-3-12-26-19)24-21(25)11-6-16-4-8-18(23)9-5-16/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)/b11-6+/t22-/m1/s1
InChIKeyKGDVKWKIGPRDTQ-NOUTYMABSA-N
XLogP4.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.51
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

(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
(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)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
(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-(2-fluorophenyl)prop-2-enamide
CID 9258223
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
(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
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 30804445
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide (CID 7694591) is (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide is CC(C)[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is KGDVKWKIGPRDTQ-NOUTYMABSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-15(2)22(17-7-10-19-20(14-17)27-13-3-12-26-19)24-21(25)11-6-16-4-8-18(23)9-5-16/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)/b11-6+/t22-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 369.44 g/mol, XLogP of 4.51, 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)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).