(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide

C22H17ClFN3O2 — CID 45168728

IUPAC(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C22H17ClFN3O2/c23-19-11-15(20-13-25-7-8-26-20)9-16-10-18(29-22(16)19)12-27-21(28)6-3-14-1-4-17(24)5-2-14/h1-9,11,13,18H,10,12H2,(H,27,28)/b6-3+
InChIKeyGTKHHPMQILPCAS-ZZXKWVIFSA-N
MW409.85 g/mol
LogP4.07
Rot. Bonds5

About (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 45168728) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID45168728
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C22H17ClFN3O2/c23-19-11-15(20-13-25-7-8-26-20)9-16-10-18(29-22(16)19)12-27-21(28)6-3-14-1-4-17(24)5-2-14/h1-9,11,13,18H,10,12H2,(H,27,28)/b6-3+
InChIKeyGTKHHPMQILPCAS-ZZXKWVIFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 45168728) is (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1.
What is the InChIKey of (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is GTKHHPMQILPCAS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-19-11-15(20-13-25-7-8-26-20)9-16-10-18(29-22(16)19)12-27-21(28)6-3-14-1-4-17(24)5-2-14/h1-9,11,13,18H,10,12H2,(H,27,28)/b6-3+.
What are the key properties of (E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-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-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 45168728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).