6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole

C25H29FN2O3 — CID 10002473

IUPAC6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESC=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIInChI=1S/C25H29FN2O3/c1-17(2)19-5-8-22(24(15-19)29-3)30-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)31-27-25/h5-8,15-16,18H,1,4,9-14H2,2-3H3
InChIKeyLOJPKNKPAIBESJ-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.66
Rot. Bonds8

About 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 10002473) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID10002473
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESC=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIInChI=1S/C25H29FN2O3/c1-17(2)19-5-8-22(24(15-19)29-3)30-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)31-27-25/h5-8,15-16,18H,1,4,9-14H2,2-3H3
InChIKeyLOJPKNKPAIBESJ-UHFFFAOYSA-N
XLogP5.66
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole with MolForge

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Related Compounds

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CID 71360
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CID 57339700
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CID 57339701
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
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7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
7-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339817
2-Ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339856

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 10002473) is 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole is C=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1.
What is the InChIKey of 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is LOJPKNKPAIBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-17(2)19-5-8-22(24(15-19)29-3)30-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)31-27-25/h5-8,15-16,18H,1,4,9-14H2,2-3H3.
What are the key properties of 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 424.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-(2-methoxy-4-prop-1-en-2-ylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 10002473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).