2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole

C29H28FN3O3 — CID 122196375

IUPAC2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1
InChIInChI=1S/C29H28FN3O3/c1-19-3-10-26-25(17-19)31-29(35-26)21-4-7-23(8-5-21)34-16-2-13-33-14-11-20(12-15-33)28-24-9-6-22(30)18-27(24)36-32-28/h3-10,17-18,20H,2,11-16H2,1H3
InChIKeyGGBAWSCTEFODHQ-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.73
Rot. Bonds7

About 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole

2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole (PubChem CID 122196375) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole
PubChem CID122196375
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1
InChIInChI=1S/C29H28FN3O3/c1-19-3-10-26-25(17-19)31-29(35-26)21-4-7-23(8-5-21)34-16-2-13-33-14-11-20(12-15-33)28-24-9-6-22(30)18-27(24)36-32-28/h3-10,17-18,20H,2,11-16H2,1H3
InChIKeyGGBAWSCTEFODHQ-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 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole (CID 122196375) is 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole?
The InChIKey is GGBAWSCTEFODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-3-10-26-25(17-19)31-29(35-26)21-4-7-23(8-5-21)34-16-2-13-33-14-11-20(12-15-33)28-24-9-6-22(30)18-27(24)36-32-28/h3-10,17-18,20H,2,11-16H2,1H3.
What are the key properties of 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole?
2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-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 2-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 122196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).