(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane

C21H25N3O3 — CID 75367752

IUPAC(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane
SMILESCOc1ccc(O[C@H]2COCCN(Cc3nc4ccccc4n3C)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-23-20-6-4-3-5-19(20)22-21(23)14-24-11-12-26-15-18(13-24)27-17-9-7-16(25-2)8-10-17/h3-10,18H,11-15H2,1-2H3/t18-/m1/s1
InChIKeyDBGOXYYCGQYKOS-GOSISDBHSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds5

About (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane

(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane (PubChem CID 75367752) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane
PubChem CID75367752
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane
SMILESCOc1ccc(O[C@H]2COCCN(Cc3nc4ccccc4n3C)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-23-20-6-4-3-5-19(20)22-21(23)14-24-11-12-26-15-18(13-24)27-17-9-7-16(25-2)8-10-17/h3-10,18H,11-15H2,1-2H3/t18-/m1/s1
InChIKeyDBGOXYYCGQYKOS-GOSISDBHSA-N
XLogP2.86
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane (CID 75367752) is (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane is COc1ccc(O[C@H]2COCCN(Cc3nc4ccccc4n3C)C2)cc1.
What is the InChIKey of (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane?
The InChIKey is DBGOXYYCGQYKOS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-23-20-6-4-3-5-19(20)22-21(23)14-24-11-12-26-15-18(13-24)27-17-9-7-16(25-2)8-10-17/h3-10,18H,11-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane?
(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane has a molecular weight of 367.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 75367752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).