[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone

C26H28FNO4 — CID 125004933

IUPAC[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C26H28FNO4/c27-23-4-2-1-3-22(23)26(8-12-30-13-9-26)25(29)28-10-14-31-18-20(17-28)15-19-5-6-21-7-11-32-24(21)16-19/h1-7,11,16,20H,8-10,12-15,17-18H2/t20-/m0/s1
InChIKeyTVXWLXMUOSCJPD-FQEVSTJZSA-N
MW437.51 g/mol
LogP4.34
Rot. Bonds4

About [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone

[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone (PubChem CID 125004933) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
PubChem CID125004933
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C26H28FNO4/c27-23-4-2-1-3-22(23)26(8-12-30-13-9-26)25(29)28-10-14-31-18-20(17-28)15-19-5-6-21-7-11-32-24(21)16-19/h1-7,11,16,20H,8-10,12-15,17-18H2/t20-/m0/s1
InChIKeyTVXWLXMUOSCJPD-FQEVSTJZSA-N
XLogP4.34
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124984247
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
[(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
[1-(2-fluorophenyl)cyclopentyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124960652

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone (CID 125004933) is [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone is O=C(N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1)C1(c2ccccc2F)CCOCC1.
What is the InChIKey of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is TVXWLXMUOSCJPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28FNO4/c27-23-4-2-1-3-22(23)26(8-12-30-13-9-26)25(29)28-10-14-31-18-20(17-28)15-19-5-6-21-7-11-32-24(21)16-19/h1-7,11,16,20H,8-10,12-15,17-18H2/t20-/m0/s1.
What are the key properties of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone?
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 437.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 125004933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).