5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile

C23H28FN3O3 — CID 123264138

IUPAC5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile
SMILESCOC(C=C(C)C#N)=C(C)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H28FN3O3/c1-16(15-25)13-21(28-3)17(2)29-12-4-9-27-10-7-18(8-11-27)23-20-6-5-19(24)14-22(20)30-26-23/h5-6,13-14,18H,4,7-12H2,1-3H3
InChIKeyFSJOQTMQNAVWJV-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.90
Rot. Bonds8

About 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile

5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile (PubChem CID 123264138) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile
PubChem CID123264138
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile
SMILESCOC(C=C(C)C#N)=C(C)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H28FN3O3/c1-16(15-25)13-21(28-3)17(2)29-12-4-9-27-10-7-18(8-11-27)23-20-6-5-19(24)14-22(20)30-26-23/h5-6,13-14,18H,4,7-12H2,1-3H3
InChIKeyFSJOQTMQNAVWJV-UHFFFAOYSA-N
XLogP4.90
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile?
The IUPAC name of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile (CID 123264138) is 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile.
What is the SMILES notation for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile?
The canonical SMILES for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile is COC(C=C(C)C#N)=C(C)OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile?
The InChIKey is FSJOQTMQNAVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-16(15-25)13-21(28-3)17(2)29-12-4-9-27-10-7-18(8-11-27)23-20-6-5-19(24)14-22(20)30-26-23/h5-6,13-14,18H,4,7-12H2,1-3H3.
What are the key properties of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile?
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile has a molecular weight of 413.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 123264138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).