1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone

C24H27FN2O3 — CID 19030678

IUPAC1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1cccc(C)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O3/c1-16-5-3-6-20(17(2)28)24(16)29-14-4-11-27-12-9-18(10-13-27)23-21-8-7-19(25)15-22(21)30-26-23/h3,5-8,15,18H,4,9-14H2,1-2H3
InChIKeyMTHMGMGKJLEINP-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.13
Rot. Bonds7

About 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone

1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone (PubChem CID 19030678) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
PubChem CID19030678
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1cccc(C)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O3/c1-16-5-3-6-20(17(2)28)24(16)29-14-4-11-27-12-9-18(10-13-27)23-21-8-7-19(25)15-22(21)30-26-23/h3,5-8,15,18H,4,9-14H2,1-2H3
InChIKeyMTHMGMGKJLEINP-UHFFFAOYSA-N
XLogP5.13
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The IUPAC name of 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone (CID 19030678) is 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone is CC(=O)c1cccc(C)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The InChIKey is MTHMGMGKJLEINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-16-5-3-6-20(17(2)28)24(16)29-14-4-11-27-12-9-18(10-13-27)23-21-8-7-19(25)15-22(21)30-26-23/h3,5-8,15,18H,4,9-14H2,1-2H3.
What are the key properties of 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone has a molecular weight of 410.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 19030678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).