7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C27H27FN2O4 — CID 56966473

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIInChI=1S/C27H27FN2O4/c28-18-5-7-23-25(15-18)34-29-26(23)17-9-12-30(13-10-17)11-2-14-32-19-6-8-21-20-3-1-4-22(20)27(31)33-24(21)16-19/h5-8,15-17H,1-4,9-14H2
InChIKeyIYWYFYIMWVPDMD-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.21
Rot. Bonds6

About 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 56966473) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID56966473
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIInChI=1S/C27H27FN2O4/c28-18-5-7-23-25(15-18)34-29-26(23)17-9-12-30(13-10-17)11-2-14-32-19-6-8-21-20-3-1-4-22(20)27(31)33-24(21)16-19/h5-8,15-17H,1-4,9-14H2
InChIKeyIYWYFYIMWVPDMD-UHFFFAOYSA-N
XLogP5.21
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 56966473) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is IYWYFYIMWVPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c28-18-5-7-23-25(15-18)34-29-26(23)17-9-12-30(13-10-17)11-2-14-32-19-6-8-21-20-3-1-4-22(20)27(31)33-24(21)16-19/h5-8,15-17H,1-4,9-14H2.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 462.52 g/mol, XLogP of 5.21, 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]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 56966473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).