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

C26H30FN3O3 — CID 135339859

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(C)C(=O)c2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21
InChIInChI=1S/C26H30FN3O3/c1-17-16-29(2)26(31)23-15-20(5-7-21(17)23)32-13-3-10-30-11-8-18(9-12-30)25-22-6-4-19(27)14-24(22)33-28-25/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3
InChIKeyLRGUWRTXRZZYBQ-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.80
Rot. Bonds6

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

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 135339859) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID135339859
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(C)C(=O)c2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21
InChIInChI=1S/C26H30FN3O3/c1-17-16-29(2)26(31)23-15-20(5-7-21(17)23)32-13-3-10-30-11-8-18(9-12-30)25-22-6-4-19(27)14-24(22)33-28-25/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3
InChIKeyLRGUWRTXRZZYBQ-UHFFFAOYSA-N
XLogP4.80
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.80
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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Related Compounds

7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
CID 71681363
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
6-fluoro-3-[1-[3-(1H-indol-6-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 44628247
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-N-methylacetamide
CID 162670745
6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164628738
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
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
6-fluoro-3-[1-[3-[4-(2-piperidin-1-ylethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164615296
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one (CID 135339859) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one is CC1CN(C)C(=O)c2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc21.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is LRGUWRTXRZZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-16-29(2)26(31)23-15-20(5-7-21(17)23)32-13-3-10-30-11-8-18(9-12-30)25-22-6-4-19(27)14-24(22)33-28-25/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 451.54 g/mol, XLogP of 4.80, 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]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).