4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane

C28H36FN3O4 — CID 132768515

IUPAC4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOc1ccc(CN2CCCC(COc3ccccc3F)(OC)CC2)cc1OCCn1ccnc1C
InChIInChI=1S/C28H36FN3O4/c1-22-30-13-16-32(22)17-18-35-27-19-23(9-10-26(27)33-2)20-31-14-6-11-28(34-3,12-15-31)21-36-25-8-5-4-7-24(25)29/h4-5,7-10,13,16,19H,6,11-12,14-15,17-18,20-21H2,1-3H3
InChIKeyNIWTUVCTNBIQCN-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.87
Rot. Bonds11

About 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (PubChem CID 132768515) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
PubChem CID132768515
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOc1ccc(CN2CCCC(COc3ccccc3F)(OC)CC2)cc1OCCn1ccnc1C
InChIInChI=1S/C28H36FN3O4/c1-22-30-13-16-32(22)17-18-35-27-19-23(9-10-26(27)33-2)20-31-14-6-11-28(34-3,12-15-31)21-36-25-8-5-4-7-24(25)29/h4-5,7-10,13,16,19H,6,11-12,14-15,17-18,20-21H2,1-3H3
InChIKeyNIWTUVCTNBIQCN-UHFFFAOYSA-N
XLogP4.87
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane with MolForge

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Related Compounds

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132767766
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132773833
4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol
CID 132777670
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
4-[(3-chlorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]piperidine
CID 129453637
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769429
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (CID 132768515) is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is COc1ccc(CN2CCCC(COc3ccccc3F)(OC)CC2)cc1OCCn1ccnc1C.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The InChIKey is NIWTUVCTNBIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-22-30-13-16-32(22)17-18-35-27-19-23(9-10-26(27)33-2)20-31-14-6-11-28(34-3,12-15-31)21-36-25-8-5-4-7-24(25)29/h4-5,7-10,13,16,19H,6,11-12,14-15,17-18,20-21H2,1-3H3.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane has a molecular weight of 497.61 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is sourced from PubChem (CID 132768515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).