4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane

C29H38FN3O3 — CID 132773833

IUPAC4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1
InChIInChI=1S/C29H38FN3O3/c1-23(2)28-31-15-18-33(28)19-20-35-25-11-9-24(10-12-25)21-32-16-6-13-29(34-3,14-17-32)22-36-27-8-5-4-7-26(27)30/h4-5,7-12,15,18,23H,6,13-14,16-17,19-22H2,1-3H3
InChIKeyXYWCJPVFUDPORJ-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.67
Rot. Bonds11

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

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (PubChem CID 132773833) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
PubChem CID132773833
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1
InChIInChI=1S/C29H38FN3O3/c1-23(2)28-31-15-18-33(28)19-20-35-25-11-9-24(10-12-25)21-32-16-6-13-29(34-3,14-17-32)22-36-27-8-5-4-7-26(27)30/h4-5,7-12,15,18,23H,6,13-14,16-17,19-22H2,1-3H3
InChIKeyXYWCJPVFUDPORJ-UHFFFAOYSA-N
XLogP5.67
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (CID 132773833) is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is COC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The InChIKey is XYWCJPVFUDPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-23(2)28-31-15-18-33(28)19-20-35-25-11-9-24(10-12-25)21-32-16-6-13-29(34-3,14-17-32)22-36-27-8-5-4-7-26(27)30/h4-5,7-12,15,18,23H,6,13-14,16-17,19-22H2,1-3H3.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane has a molecular weight of 495.64 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is sourced from PubChem (CID 132773833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).