(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol

C22H26ClNO2 — CID 23620478

IUPAC(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESO[C@]1(c2ccccc2)c2ccc(Cl)cc2OCC[C@@H]1CN1CCCCC1
InChIInChI=1S/C22H26ClNO2/c23-19-9-10-20-21(15-19)26-14-11-18(16-24-12-5-2-6-13-24)22(20,25)17-7-3-1-4-8-17/h1,3-4,7-10,15,18,25H,2,5-6,11-14,16H2/t18-,22+/m1/s1
InChIKeyGXFOHVMLMUVAGC-GCJKJVERSA-N
MW371.91 g/mol
LogP4.46
Rot. Bonds3

About (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol

(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol (PubChem CID 23620478) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol
PubChem CID23620478
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESO[C@]1(c2ccccc2)c2ccc(Cl)cc2OCC[C@@H]1CN1CCCCC1
InChIInChI=1S/C22H26ClNO2/c23-19-9-10-20-21(15-19)26-14-11-18(16-24-12-5-2-6-13-24)22(20,25)17-7-3-1-4-8-17/h1,3-4,7-10,15,18,25H,2,5-6,11-14,16H2/t18-,22+/m1/s1
InChIKeyGXFOHVMLMUVAGC-GCJKJVERSA-N
XLogP4.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol?
The IUPAC name of (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol (CID 23620478) is (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol.
What is the SMILES notation for (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol?
The canonical SMILES for (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol is O[C@]1(c2ccccc2)c2ccc(Cl)cc2OCC[C@@H]1CN1CCCCC1.
What is the InChIKey of (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol?
The InChIKey is GXFOHVMLMUVAGC-GCJKJVERSA-N. The full InChI is InChI=1S/C22H26ClNO2/c23-19-9-10-20-21(15-19)26-14-11-18(16-24-12-5-2-6-13-24)22(20,25)17-7-3-1-4-8-17/h1,3-4,7-10,15,18,25H,2,5-6,11-14,16H2/t18-,22+/m1/s1.
What are the key properties of (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol?
(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol has a molecular weight of 371.91 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol is sourced from PubChem (CID 23620478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).