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

C25H26FN3O3 — CID 154956306

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O
InChIInChI=1S/C25H26FN3O3/c1-28-11-7-17-3-5-20(16-22(17)25(28)30)31-14-2-10-29-12-8-18(9-13-29)24-21-6-4-19(26)15-23(21)32-27-24/h3-7,11,15-16,18H,2,8-10,12-14H2,1H3
InChIKeyXJPFLUQFOAAHFE-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.47
Rot. Bonds6

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

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one (PubChem CID 154956306) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one
PubChem CID154956306
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O
InChIInChI=1S/C25H26FN3O3/c1-28-11-7-17-3-5-20(16-22(17)25(28)30)31-14-2-10-29-12-8-18(9-13-29)24-21-6-4-19(26)15-23(21)32-27-24/h3-7,11,15-16,18H,2,8-10,12-14H2,1H3
InChIKeyXJPFLUQFOAAHFE-UHFFFAOYSA-N
XLogP4.47
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

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CID 71360
P-88-8991
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CID 11742411
Isoindoline, 19
CID 57339700
Isoindoline, 20
CID 57339701
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
7-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339817
2-Ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339856
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one (CID 154956306) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one is Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The InChIKey is XJPFLUQFOAAHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-28-11-7-17-3-5-20(16-22(17)25(28)30)31-14-2-10-29-12-8-18(9-13-29)24-21-6-4-19(26)15-23(21)32-27-24/h3-7,11,15-16,18H,2,8-10,12-14H2,1H3.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylisoquinolin-1-one has a molecular weight of 435.50 g/mol, XLogP of 4.47, 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-methylisoquinolin-1-one is sourced from PubChem (CID 154956306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).