[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone

C27H31NO5 — CID 110150956

IUPAC[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4ccc5ccoc5c4)C3)CCOCC2)cc1
InChIInChI=1S/C27H31NO5/c1-30-24-6-4-23(5-7-24)27(9-13-31-14-10-27)26(29)28-11-15-32-19-21(18-28)16-20-2-3-22-8-12-33-25(22)17-20/h2-8,12,17,21H,9-11,13-16,18-19H2,1H3
InChIKeyBZASSFOADPTKQL-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.21
Rot. Bonds5

About [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone

[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (PubChem CID 110150956) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
PubChem CID110150956
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4ccc5ccoc5c4)C3)CCOCC2)cc1
InChIInChI=1S/C27H31NO5/c1-30-24-6-4-23(5-7-24)27(9-13-31-14-10-27)26(29)28-11-15-32-19-21(18-28)16-20-2-3-22-8-12-33-25(22)17-20/h2-8,12,17,21H,9-11,13-16,18-19H2,1H3
InChIKeyBZASSFOADPTKQL-UHFFFAOYSA-N
XLogP4.21
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
CID 125004933
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 125018085
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
CID 129454398
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 129458227

Frequently Asked Questions

What is the IUPAC name of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The IUPAC name of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (CID 110150956) is [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The canonical SMILES for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is COc1ccc(C2(C(=O)N3CCOCC(Cc4ccc5ccoc5c4)C3)CCOCC2)cc1.
What is the InChIKey of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The InChIKey is BZASSFOADPTKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-30-24-6-4-23(5-7-24)27(9-13-31-14-10-27)26(29)28-11-15-32-19-21(18-28)16-20-2-3-22-8-12-33-25(22)17-20/h2-8,12,17,21H,9-11,13-16,18-19H2,1H3.
What are the key properties of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone has a molecular weight of 449.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 110150956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).