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

C27H30FNO4 — CID 129454505

IUPAC[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
SMILESO=C(N1CCOC[C@H](Cc2cccc3occc23)C1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C27H30FNO4/c28-24-6-2-1-4-22(24)17-27(9-13-31-14-10-27)26(30)29-11-15-32-19-20(18-29)16-21-5-3-7-25-23(21)8-12-33-25/h1-8,12,20H,9-11,13-19H2/t20-/m1/s1
InChIKeyFAMBGMJNWOSFMY-HXUWFJFHSA-N
MW451.54 g/mol
LogP4.63
Rot. Bonds5

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

[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone (PubChem CID 129454505) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
PubChem CID129454505
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
SMILESO=C(N1CCOC[C@H](Cc2cccc3occc23)C1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C27H30FNO4/c28-24-6-2-1-4-22(24)17-27(9-13-31-14-10-27)26(30)29-11-15-32-19-20(18-29)16-21-5-3-7-25-23(21)8-12-33-25/h1-8,12,20H,9-11,13-19H2/t20-/m1/s1
InChIKeyFAMBGMJNWOSFMY-HXUWFJFHSA-N
XLogP4.63
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]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)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125012229
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
CID 125004933
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125018974
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
[6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773225
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 129456252
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone?
The IUPAC name of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone (CID 129454505) is [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone.
What is the SMILES notation for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone?
The canonical SMILES for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone is O=C(N1CCOC[C@H](Cc2cccc3occc23)C1)C1(Cc2ccccc2F)CCOCC1.
What is the InChIKey of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone?
The InChIKey is FAMBGMJNWOSFMY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30FNO4/c28-24-6-2-1-4-22(24)17-27(9-13-31-14-10-27)26(30)29-11-15-32-19-20(18-29)16-21-5-3-7-25-23(21)8-12-33-25/h1-8,12,20H,9-11,13-19H2/t20-/m1/s1.
What are the key properties of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone?
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone has a molecular weight of 451.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone is sourced from PubChem (CID 129454505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).