5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one

C23H25Cl2FN2O2 — CID 23029331

IUPAC5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2FN2O2/c24-19-1-4-21(5-2-19)28-14-17(15-30-23(28)29)13-27-9-7-16(8-10-27)11-18-12-20(26)3-6-22(18)25/h1-6,12,16-17H,7-11,13-15H2
InChIKeyUUKFZULMRLKABW-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.66
Rot. Bonds5

About 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one (PubChem CID 23029331) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one
PubChem CID23029331
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2FN2O2/c24-19-1-4-21(5-2-19)28-14-17(15-30-23(28)29)13-27-9-7-16(8-10-27)11-18-12-20(26)3-6-22(18)25/h1-6,12,16-17H,7-11,13-15H2
InChIKeyUUKFZULMRLKABW-UHFFFAOYSA-N
XLogP5.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one (CID 23029331) is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one is O=C1OCC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1c1ccc(Cl)cc1.
What is the InChIKey of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one?
The InChIKey is UUKFZULMRLKABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c24-19-1-4-21(5-2-19)28-14-17(15-30-23(28)29)13-27-9-7-16(8-10-27)11-18-12-20(26)3-6-22(18)25/h1-6,12,16-17H,7-11,13-15H2.
What are the key properties of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one?
5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one has a molecular weight of 451.37 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 23029331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).