5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one

C26H39BrN2O3 — CID 23029393

IUPAC5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3COC(=O)N(C4CCCCC4)C3)CC2)c1
InChIInChI=1S/C26H39BrN2O3/c1-19(2)32-24-8-9-25(27)22(15-24)14-20-10-12-28(13-11-20)16-21-17-29(26(30)31-18-21)23-6-4-3-5-7-23/h8-9,15,19-21,23H,3-7,10-14,16-18H2,1-2H3
InChIKeyAPTHPDHJLXDJCB-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.89
Rot. Bonds7

About 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one

5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one (PubChem CID 23029393) has the molecular formula C26H39BrN2O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
PubChem CID23029393
Molecular FormulaC26H39BrN2O3
Molecular Weight507.51 g/mol
Exact Mass506.21
IUPAC Name5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3COC(=O)N(C4CCCCC4)C3)CC2)c1
InChIInChI=1S/C26H39BrN2O3/c1-19(2)32-24-8-9-25(27)22(15-24)14-20-10-12-28(13-11-20)16-21-17-29(26(30)31-18-21)23-6-4-3-5-7-23/h8-9,15,19-21,23H,3-7,10-14,16-18H2,1-2H3
InChIKeyAPTHPDHJLXDJCB-UHFFFAOYSA-N
XLogP5.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one (CID 23029393) is 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one is CC(C)Oc1ccc(Br)c(CC2CCN(CC3COC(=O)N(C4CCCCC4)C3)CC2)c1.
What is the InChIKey of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
The InChIKey is APTHPDHJLXDJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN2O3/c1-19(2)32-24-8-9-25(27)22(15-24)14-20-10-12-28(13-11-20)16-21-17-29(26(30)31-18-21)23-6-4-3-5-7-23/h8-9,15,19-21,23H,3-7,10-14,16-18H2,1-2H3.
What are the key properties of 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one?
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one has a molecular weight of 507.51 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one is sourced from PubChem (CID 23029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).