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

C24H28FN3O3 — CID 10387699

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1NCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H28FN3O3/c1-16(29)18-4-7-21(23(14-18)30-2)26-10-3-11-28-12-8-17(9-13-28)24-20-6-5-19(25)15-22(20)31-27-24/h4-7,14-15,17,26H,3,8-13H2,1-2H3
InChIKeyMDVOAKSPEFVXPL-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.86
Rot. Bonds8

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

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone (PubChem CID 10387699) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone
PubChem CID10387699
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1NCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H28FN3O3/c1-16(29)18-4-7-21(23(14-18)30-2)26-10-3-11-28-12-8-17(9-13-28)24-20-6-5-19(25)15-22(20)31-27-24/h4-7,14-15,17,26H,3,8-13H2,1-2H3
InChIKeyMDVOAKSPEFVXPL-UHFFFAOYSA-N
XLogP4.86
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone (CID 10387699) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1NCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone?
The InChIKey is MDVOAKSPEFVXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16(29)18-4-7-21(23(14-18)30-2)26-10-3-11-28-12-8-17(9-13-28)24-20-6-5-19(25)15-22(20)31-27-24/h4-7,14-15,17,26H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone has a molecular weight of 425.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylamino]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10387699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).