7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

C29H33FN2O4 — CID 86275672

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21
InChIInChI=1S/C29H33FN2O4/c30-21-5-7-24-27(17-21)36-31-28(24)20-9-14-32(15-10-20)13-4-16-34-22-6-8-23-25(33)19-29(35-26(23)18-22)11-2-1-3-12-29/h5-8,17-18,20H,1-4,9-16,19H2
InChIKeyWHLTZXCYSBAUBN-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.28
Rot. Bonds6

About 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 86275672) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID86275672
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21
InChIInChI=1S/C29H33FN2O4/c30-21-5-7-24-27(17-21)36-31-28(24)20-9-14-32(15-10-20)13-4-16-34-22-6-8-23-25(33)19-29(35-26(23)18-22)11-2-1-3-12-29/h5-8,17-18,20H,1-4,9-16,19H2
InChIKeyWHLTZXCYSBAUBN-UHFFFAOYSA-N
XLogP6.28
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.28
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 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 86275672) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is O=C1CC2(CCCCC2)Oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is WHLTZXCYSBAUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c30-21-5-7-24-27(17-21)36-31-28(24)20-9-14-32(15-10-20)13-4-16-34-22-6-8-23-25(33)19-29(35-26(23)18-22)11-2-1-3-12-29/h5-8,17-18,20H,1-4,9-16,19H2.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 492.59 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 86275672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).