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

C29H28FN3O3 — CID 122196382

IUPAC3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C29H28FN3O3/c30-22-9-12-24-27(19-22)36-32-28(24)20-13-16-33(17-14-20)15-3-4-18-34-23-10-7-21(8-11-23)29-31-25-5-1-2-6-26(25)35-29/h1-2,5-12,19-20H,3-4,13-18H2
InChIKeyLRQCCVWNHKQSPO-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.81
Rot. Bonds8

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

3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196382) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196382
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C29H28FN3O3/c30-22-9-12-24-27(19-22)36-32-28(24)20-13-16-33(17-14-20)15-3-4-18-34-23-10-7-21(8-11-23)29-31-25-5-1-2-6-26(25)35-29/h1-2,5-12,19-20H,3-4,13-18H2
InChIKeyLRQCCVWNHKQSPO-UHFFFAOYSA-N
XLogP6.81
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.81
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-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196382) is 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1.
What is the InChIKey of 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is LRQCCVWNHKQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-22-9-12-24-27(19-22)36-32-28(24)20-13-16-33(17-14-20)15-3-4-18-34-23-10-7-21(8-11-23)29-31-25-5-1-2-6-26(25)35-29/h1-2,5-12,19-20H,3-4,13-18H2.
What are the key properties of 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 485.56 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).