6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole

C27H34FN3O3 — CID 164628738

IUPAC6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1
InChIInChI=1S/C27H34FN3O3/c1-20-17-24(5-3-22(20)19-31-12-15-32-16-13-31)33-14-2-9-30-10-7-21(8-11-30)27-25-6-4-23(28)18-26(25)34-29-27/h3-6,17-18,21H,2,7-16,19H2,1H3
InChIKeyMVTKOPGIBNCWRJ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.76
Rot. Bonds8

About 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 164628738) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID164628738
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1
InChIInChI=1S/C27H34FN3O3/c1-20-17-24(5-3-22(20)19-31-12-15-32-16-13-31)33-14-2-9-30-10-7-21(8-11-30)27-25-6-4-23(28)18-26(25)34-29-27/h3-6,17-18,21H,2,7-16,19H2,1H3
InChIKeyMVTKOPGIBNCWRJ-UHFFFAOYSA-N
XLogP4.76
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.76
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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Related Compounds

6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
6-fluoro-3-[1-[3-(1H-indol-6-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 44628247
7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
CID 71681363
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
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
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
CID 71681211
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-N-methylacetamide
CID 162670745
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
CID 70244236
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
CID 135339859

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 164628738) is 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1.
What is the InChIKey of 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is MVTKOPGIBNCWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-20-17-24(5-3-22(20)19-31-12-15-32-16-13-31)33-14-2-9-30-10-7-21(8-11-30)27-25-6-4-23(28)18-26(25)34-29-27/h3-6,17-18,21H,2,7-16,19H2,1H3.
What are the key properties of 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 467.59 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 164628738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).