6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole

C23H27FN2O2 — CID 54195619

IUPAC6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1cccc([C@H](C(C)C)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H27FN2O2/c1-15(2)23(17-5-4-6-19(13-17)27-3)26-11-9-16(10-12-26)22-20-8-7-18(24)14-21(20)28-25-22/h4-8,13-16,23H,9-12H2,1-3H3/t23-/m0/s1
InChIKeyPLOZYFLCTAAUOI-QHCPKHFHSA-N
MW382.48 g/mol
LogP5.55
Rot. Bonds5

About 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 54195619) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID54195619
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1cccc([C@H](C(C)C)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H27FN2O2/c1-15(2)23(17-5-4-6-19(13-17)27-3)26-11-9-16(10-12-26)22-20-8-7-18(24)14-21(20)28-25-22/h4-8,13-16,23H,9-12H2,1-3H3/t23-/m0/s1
InChIKeyPLOZYFLCTAAUOI-QHCPKHFHSA-N
XLogP5.55
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole (CID 54195619) is 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole is COc1cccc([C@H](C(C)C)N2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is PLOZYFLCTAAUOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-15(2)23(17-5-4-6-19(13-17)27-3)26-11-9-16(10-12-26)22-20-8-7-18(24)14-21(20)28-25-22/h4-8,13-16,23H,9-12H2,1-3H3/t23-/m0/s1.
What are the key properties of 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 382.48 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[(1S)-1-(3-methoxyphenyl)-2-methylpropyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 54195619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).