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

C25H30FN3O3 — CID 10478360

IUPAC1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1
InChIInChI=1S/C25H30FN3O3/c1-17(30)19-5-8-23(22(15-19)28(2)3)31-14-4-11-29-12-9-18(10-13-29)25-21-7-6-20(26)16-24(21)32-27-25/h5-8,15-16,18H,4,9-14H2,1-3H3
InChIKeyZDTVNXBUVXEOBR-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.88
Rot. Bonds8

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

1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 10478360) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID10478360
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1
InChIInChI=1S/C25H30FN3O3/c1-17(30)19-5-8-23(22(15-19)28(2)3)31-14-4-11-29-12-9-18(10-13-29)25-21-7-6-20(26)16-24(21)32-27-25/h5-8,15-16,18H,4,9-14H2,1-3H3
InChIKeyZDTVNXBUVXEOBR-UHFFFAOYSA-N
XLogP4.88
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793396
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide
CID 12793477
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxymethyl-chromen-4-one
CID 9804562
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-chromen-4-one
CID 9823559
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
Desfluoro Iloperidone (Impurity)
CID 10024423
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methylamino-phenyl)-ethanone
CID 10025444
1-(3-Ethoxy-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10026262
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-pentan-1-one
CID 10027633

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (CID 10478360) is 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is ZDTVNXBUVXEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-17(30)19-5-8-23(22(15-19)28(2)3)31-14-4-11-29-12-9-18(10-13-29)25-21-7-6-20(26)16-24(21)32-27-25/h5-8,15-16,18H,4,9-14H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 439.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 10478360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).