1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one

C30H37FN2O5 — CID 58335347

IUPAC1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
SMILESCC(=O)c1c(OCCN2CCC(=O)CC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C
InChIInChI=1S/C30H37FN2O5/c1-18(2)30-32-26-20(4)25(21(5)34)27(37-17-15-33-13-10-24(35)11-14-33)29(28(26)38-30)36-16-12-19(3)22-6-8-23(31)9-7-22/h6-9,18-19H,10-17H2,1-5H3
InChIKeyJZWNXEYTKMYOEF-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.22
Rot. Bonds11

About 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one

1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one (PubChem CID 58335347) has the molecular formula C30H37FN2O5 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
PubChem CID58335347
Molecular FormulaC30H37FN2O5
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Name1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
SMILESCC(=O)c1c(OCCN2CCC(=O)CC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C
InChIInChI=1S/C30H37FN2O5/c1-18(2)30-32-26-20(4)25(21(5)34)27(37-17-15-33-13-10-24(35)11-14-33)29(28(26)38-30)36-16-12-19(3)22-6-8-23(31)9-7-22/h6-9,18-19H,10-17H2,1-5H3
InChIKeyJZWNXEYTKMYOEF-UHFFFAOYSA-N
XLogP6.22
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one?
The IUPAC name of 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one (CID 58335347) is 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one?
The canonical SMILES for 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one is CC(=O)c1c(OCCN2CCC(=O)CC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C.
What is the InChIKey of 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one?
The InChIKey is JZWNXEYTKMYOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5/c1-18(2)30-32-26-20(4)25(21(5)34)27(37-17-15-33-13-10-24(35)11-14-33)29(28(26)38-30)36-16-12-19(3)22-6-8-23(31)9-7-22/h6-9,18-19H,10-17H2,1-5H3.
What are the key properties of 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one?
1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one has a molecular weight of 524.63 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one is sourced from PubChem (CID 58335347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).