1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C17H16Cl2N2O — CID 57470420

IUPAC1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl
InChIInChI=1S/C17H16Cl2N2O/c18-15-14(5-8-20-16(15)19)21-9-6-17(7-10-21)13-4-2-1-3-12(13)11-22-17/h1-5,8H,6-7,9-11H2
InChIKeyKFMMCFSPRZLGTQ-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.41
Rot. Bonds1

About 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57470420) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57470420
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl
InChIInChI=1S/C17H16Cl2N2O/c18-15-14(5-8-20-16(15)19)21-9-6-17(7-10-21)13-4-2-1-3-12(13)11-22-17/h1-5,8H,6-7,9-11H2
InChIKeyKFMMCFSPRZLGTQ-UHFFFAOYSA-N
XLogP4.41
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57470420) is 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl.
What is the InChIKey of 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is KFMMCFSPRZLGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c18-15-14(5-8-20-16(15)19)21-9-6-17(7-10-21)13-4-2-1-3-12(13)11-22-17/h1-5,8H,6-7,9-11H2.
What are the key properties of 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 335.23 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57470420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).