7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one

C25H30FN3O3 — CID 146669290

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one
SMILESCN1CCC2=C(C=C(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)C1=O
InChIInChI=1S/C25H30FN3O3/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/h4,6,15-16,18H,2-3,5,7-14H2,1H3
InChIKeyGDBLNFUHOHZWSB-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.39
Rot. Bonds6

About 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one (PubChem CID 146669290) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one
PubChem CID146669290
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one
SMILESCN1CCC2=C(C=C(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)C1=O
InChIInChI=1S/C25H30FN3O3/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/h4,6,15-16,18H,2-3,5,7-14H2,1H3
InChIKeyGDBLNFUHOHZWSB-UHFFFAOYSA-N
XLogP4.39
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one (CID 146669290) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one is CN1CCC2=C(C=C(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)C1=O.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one?
The InChIKey is GDBLNFUHOHZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/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/h4,6,15-16,18H,2-3,5,7-14H2,1H3.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one has a molecular weight of 439.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-3,4,5,6-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 146669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).