(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide

C22H17ClFN3O2 — CID 42246124

IUPAC(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1
InChIInChI=1S/C22H17ClFN3O2/c23-16-9-15-10-17(29-22(15)18(11-16)20-13-25-7-8-26-20)12-27-21(28)6-5-14-3-1-2-4-19(14)24/h1-9,11,13,17H,10,12H2,(H,27,28)/b6-5+/t17-/m1/s1
InChIKeyQBJFBKNPCYAAPW-FUTAKVPZSA-N
MW409.85 g/mol
LogP4.07
Rot. Bonds5

About (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 42246124) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID42246124
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1
InChIInChI=1S/C22H17ClFN3O2/c23-16-9-15-10-17(29-22(15)18(11-16)20-13-25-7-8-26-20)12-27-21(28)6-5-14-3-1-2-4-19(14)24/h1-9,11,13,17H,10,12H2,(H,27,28)/b6-5+/t17-/m1/s1
InChIKeyQBJFBKNPCYAAPW-FUTAKVPZSA-N
XLogP4.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.07
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

N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-difluorobenzamide
CID 126462693
(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 45173442
(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42368240
N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 74496936
5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42397800
2-(2,5-difluorophenyl)-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45230284
(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26275004
(Z)-2-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide
CID 45197638
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 42246262
(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
CID 45172635
3-oxo-N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2-dihydroindene-1-carboxamide
CID 126462892

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (CID 42246124) is (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1F)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1.
What is the InChIKey of (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is QBJFBKNPCYAAPW-FUTAKVPZSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-16-9-15-10-17(29-22(15)18(11-16)20-13-25-7-8-26-20)12-27-21(28)6-5-14-3-1-2-4-19(14)24/h1-9,11,13,17H,10,12H2,(H,27,28)/b6-5+/t17-/m1/s1.
What are the key properties of (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 409.85 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 42246124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).