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

C23H23N3O3 — CID 17398201

IUPAC(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23N3O3/c1-25(16-19-15-24-26(17-19)20-6-3-2-4-7-20)23(27)11-9-18-8-10-21-22(14-18)29-13-5-12-28-21/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3/b11-9+
InChIKeyZYVBUVXPJFORBF-PKNBQFBNSA-N
MW389.46 g/mol
LogP3.71
Rot. Bonds5

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

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 17398201) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID17398201
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23N3O3/c1-25(16-19-15-24-26(17-19)20-6-3-2-4-7-20)23(27)11-9-18-8-10-21-22(14-18)29-13-5-12-28-21/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3/b11-9+
InChIKeyZYVBUVXPJFORBF-PKNBQFBNSA-N
XLogP3.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
CID 18190716
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 16614724
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 17398201) is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is ZYVBUVXPJFORBF-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-25(16-19-15-24-26(17-19)20-6-3-2-4-7-20)23(27)11-9-18-8-10-21-22(14-18)29-13-5-12-28-21/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3/b11-9+.
What are the key properties of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 17398201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).