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

C20H28ClFN2O2 — CID 23029992

IUPAC5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)N1CC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)COC1=O
InChIInChI=1S/C20H28ClFN2O2/c1-14(2)24-12-16(13-26-20(24)25)11-23-7-5-15(6-8-23)9-17-10-18(22)3-4-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3
InChIKeyBHLCKTQYGHAPRD-UHFFFAOYSA-N
MW382.91 g/mol
LogP4.21
Rot. Bonds5

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

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 23029992) has the molecular formula C20H28ClFN2O2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one
PubChem CID23029992
Molecular FormulaC20H28ClFN2O2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)N1CC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)COC1=O
InChIInChI=1S/C20H28ClFN2O2/c1-14(2)24-12-16(13-26-20(24)25)11-23-7-5-15(6-8-23)9-17-10-18(22)3-4-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3
InChIKeyBHLCKTQYGHAPRD-UHFFFAOYSA-N
XLogP4.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 54.21
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-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one (CID 23029992) is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one is CC(C)N1CC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)COC1=O.
What is the InChIKey of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is BHLCKTQYGHAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O2/c1-14(2)24-12-16(13-26-20(24)25)11-23-7-5-15(6-8-23)9-17-10-18(22)3-4-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3.
What are the key properties of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one?
5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 382.91 g/mol, XLogP of 4.21, 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-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 23029992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).