3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C29H28FN3O3 — CID 122196377

IUPAC3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H28FN3O3/c1-19-17-21(29-31-24-5-2-3-6-26(24)35-29)7-10-25(19)34-16-4-13-33-14-11-20(12-15-33)28-23-9-8-22(30)18-27(23)36-32-28/h2-3,5-10,17-18,20H,4,11-16H2,1H3
InChIKeyMCWAVMLFDUJCCA-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.73
Rot. Bonds7

About 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196377) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196377
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H28FN3O3/c1-19-17-21(29-31-24-5-2-3-6-26(24)35-29)7-10-25(19)34-16-4-13-33-14-11-20(12-15-33)28-23-9-8-22(30)18-27(23)36-32-28/h2-3,5-10,17-18,20H,4,11-16H2,1H3
InChIKeyMCWAVMLFDUJCCA-UHFFFAOYSA-N
XLogP6.73
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.73
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 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196377) is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Cc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is MCWAVMLFDUJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-17-21(29-31-24-5-2-3-6-26(24)35-29)7-10-25(19)34-16-4-13-33-14-11-20(12-15-33)28-23-9-8-22(30)18-27(23)36-32-28/h2-3,5-10,17-18,20H,4,11-16H2,1H3.
What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 485.56 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).