6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C20H20Cl2N2O3 — CID 3070089

IUPAC6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C2(CCN(CC(O)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C20H20Cl2N2O3/c21-14-3-1-13(2-4-14)18(25)12-24-9-7-20(8-10-24)16-11-15(22)5-6-17(16)23-19(26)27-20/h1-6,11,18,25H,7-10,12H2,(H,23,26)
InChIKeyJJXDNNMLJYAARO-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.58
Rot. Bonds3

About 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 3070089) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID3070089
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C2(CCN(CC(O)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C20H20Cl2N2O3/c21-14-3-1-13(2-4-14)18(25)12-24-9-7-20(8-10-24)16-11-15(22)5-6-17(16)23-19(26)27-20/h1-6,11,18,25H,7-10,12H2,(H,23,26)
InChIKeyJJXDNNMLJYAARO-UHFFFAOYSA-N
XLogP4.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 3070089) is 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1Nc2ccc(Cl)cc2C2(CCN(CC(O)c3ccc(Cl)cc3)CC2)O1.
What is the InChIKey of 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is JJXDNNMLJYAARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-14-3-1-13(2-4-14)18(25)12-24-9-7-20(8-10-24)16-11-15(22)5-6-17(16)23-19(26)27-20/h1-6,11,18,25H,7-10,12H2,(H,23,26).
What are the key properties of 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 407.30 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-(4-chlorophenyl)-2-hydroxyethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 3070089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).