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

C28H29FN2O4 — CID 56966478

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIInChI=1S/C28H29FN2O4/c29-19-6-8-24-26(16-19)35-30-27(24)18-10-13-31(14-11-18)12-1-2-15-33-20-7-9-22-21-4-3-5-23(21)28(32)34-25(22)17-20/h6-9,16-18H,1-5,10-15H2
InChIKeyONMWMTXOTQHHNU-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.60
Rot. Bonds7

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

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 56966478) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID56966478
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIInChI=1S/C28H29FN2O4/c29-19-6-8-24-26(16-19)35-30-27(24)18-10-13-31(14-11-18)12-1-2-15-33-20-7-9-22-21-4-3-5-23(21)28(32)34-25(22)17-20/h6-9,16-18H,1-5,10-15H2
InChIKeyONMWMTXOTQHHNU-UHFFFAOYSA-N
XLogP5.60
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.60
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-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 56966478) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is ONMWMTXOTQHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c29-19-6-8-24-26(16-19)35-30-27(24)18-10-13-31(14-11-18)12-1-2-15-33-20-7-9-22-21-4-3-5-23(21)28(32)34-25(22)17-20/h6-9,16-18H,1-5,10-15H2.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 476.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 56966478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).