5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one

C22H30BrClN2O2 — CID 23029103

IUPAC5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CN1CC1CC1
InChIInChI=1S/C22H30BrClN2O2/c23-21-4-3-20(24)12-19(21)11-16-5-8-25(9-6-16)10-7-18-14-26(13-17-1-2-17)22(27)28-15-18/h3-4,12,16-18H,1-2,5-11,13-15H2
InChIKeyBTSHYDHGRKFWSS-UHFFFAOYSA-N
MW469.85 g/mol
LogP5.23
Rot. Bonds7

About 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one

5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one (PubChem CID 23029103) has the molecular formula C22H30BrClN2O2 and a molecular weight of 469.85 g/mol. Its IUPAC name is 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
PubChem CID23029103
Molecular FormulaC22H30BrClN2O2
Molecular Weight469.85 g/mol
Exact Mass468.12
IUPAC Name5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CN1CC1CC1
InChIInChI=1S/C22H30BrClN2O2/c23-21-4-3-20(24)12-19(21)11-16-5-8-25(9-6-16)10-7-18-14-26(13-17-1-2-17)22(27)28-15-18/h3-4,12,16-18H,1-2,5-11,13-15H2
InChIKeyBTSHYDHGRKFWSS-UHFFFAOYSA-N
XLogP5.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one?
The IUPAC name of 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one (CID 23029103) is 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one is O=C1OCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CN1CC1CC1.
What is the InChIKey of 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one?
The InChIKey is BTSHYDHGRKFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrClN2O2/c23-21-4-3-20(24)12-19(21)11-16-5-8-25(9-6-16)10-7-18-14-26(13-17-1-2-17)22(27)28-15-18/h3-4,12,16-18H,1-2,5-11,13-15H2.
What are the key properties of 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one?
5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one has a molecular weight of 469.85 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 23029103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).