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

C26H30FN3O3 — CID 135339856

IUPAC2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIInChI=1S/C26H30FN3O3/c1-2-30-14-10-18-4-6-21(17-23(18)26(30)31)32-15-3-11-29-12-8-19(9-13-29)25-22-7-5-20(27)16-24(22)33-28-25/h4-7,16-17,19H,2-3,8-15H2,1H3
InChIKeyNGSZJZCWVNVBQV-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.63
Rot. Bonds7

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

2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339856) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339856
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIInChI=1S/C26H30FN3O3/c1-2-30-14-10-18-4-6-21(17-23(18)26(30)31)32-15-3-11-29-12-8-19(9-13-29)25-22-7-5-20(27)16-24(22)33-28-25/h4-7,16-17,19H,2-3,8-15H2,1H3
InChIKeyNGSZJZCWVNVBQV-UHFFFAOYSA-N
XLogP4.63
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.63
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 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one (CID 135339856) is 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one is CCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O.
What is the InChIKey of 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NGSZJZCWVNVBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-2-30-14-10-18-4-6-21(17-23(18)26(30)31)32-15-3-11-29-12-8-19(9-13-29)25-22-7-5-20(27)16-24(22)33-28-25/h4-7,16-17,19H,2-3,8-15H2,1H3.
What are the key properties of 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 451.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).