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

C23H24FN3O3 — CID 10047113

IUPAC4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24FN3O3/c1-28-22-13-16(15-25)3-6-20(22)29-12-2-9-27-10-7-17(8-11-27)23-19-5-4-18(24)14-21(19)30-26-23/h3-6,13-14,17H,2,7-12H2,1H3
InChIKeyDTBWJCOEWPYXNX-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.50
Rot. Bonds7

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

4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile (PubChem CID 10047113) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile
PubChem CID10047113
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24FN3O3/c1-28-22-13-16(15-25)3-6-20(22)29-12-2-9-27-10-7-17(8-11-27)23-19-5-4-18(24)14-21(19)30-26-23/h3-6,13-14,17H,2,7-12H2,1H3
InChIKeyDTBWJCOEWPYXNX-UHFFFAOYSA-N
XLogP4.50
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile (CID 10047113) is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile?
The InChIKey is DTBWJCOEWPYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-28-22-13-16(15-25)3-6-20(22)29-12-2-9-27-10-7-17(8-11-27)23-19-5-4-18(24)14-21(19)30-26-23/h3-6,13-14,17H,2,7-12H2,1H3.
What are the key properties of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile?
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile has a molecular weight of 409.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 10047113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).