7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one

C25H25FN2O4 — CID 10599046

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
SMILESCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIInChI=1S/C25H25FN2O4/c1-16-15-31-22-14-19(4-6-21(22)25(16)29)30-12-2-9-28-10-7-17(8-11-28)24-20-5-3-18(26)13-23(20)32-27-24/h3-6,13-15,17H,2,7-12H2,1H3
InChIKeyYJKSMRSCQYIHMX-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.03
Rot. Bonds6

About 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one (PubChem CID 10599046) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
PubChem CID10599046
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
SMILESCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIInChI=1S/C25H25FN2O4/c1-16-15-31-22-14-19(4-6-21(22)25(16)29)30-12-2-9-28-10-7-17(8-11-28)24-20-5-3-18(26)13-23(20)32-27-24/h3-6,13-15,17H,2,7-12H2,1H3
InChIKeyYJKSMRSCQYIHMX-UHFFFAOYSA-N
XLogP5.03
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.03
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]-3-methylchromen-4-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one (CID 10599046) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one is Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
The InChIKey is YJKSMRSCQYIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-16-15-31-22-14-19(4-6-21(22)25(16)29)30-12-2-9-28-10-7-17(8-11-28)24-20-5-3-18(26)13-23(20)32-27-24/h3-6,13-15,17H,2,7-12H2,1H3.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylchromen-4-one has a molecular weight of 436.48 g/mol, XLogP of 5.03, 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]-3-methylchromen-4-one is sourced from PubChem (CID 10599046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).