(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C21H22ClN3O2 — CID 162665294

IUPAC(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(N1CCC2(CC1)OCc1ccccc12)N1CCNc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-16-5-6-19-18(13-16)23-9-12-25(19)20(26)24-10-7-21(8-11-24)17-4-2-1-3-15(17)14-27-21/h1-6,13,23H,7-12,14H2
InChIKeyBAOPXIFTPALNDV-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.21
Rot. Bonds

About (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 162665294) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID162665294
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(N1CCC2(CC1)OCc1ccccc12)N1CCNc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-16-5-6-19-18(13-16)23-9-12-25(19)20(26)24-10-7-21(8-11-24)17-4-2-1-3-15(17)14-27-21/h1-6,13,23H,7-12,14H2
InChIKeyBAOPXIFTPALNDV-UHFFFAOYSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 162665294) is (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is O=C(N1CCC2(CC1)OCc1ccccc12)N1CCNc2cc(Cl)ccc21.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is BAOPXIFTPALNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-16-5-6-19-18(13-16)23-9-12-25(19)20(26)24-10-7-21(8-11-24)17-4-2-1-3-15(17)14-27-21/h1-6,13,23H,7-12,14H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 383.88 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 162665294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).