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

C28H33FN2O3 — CID 129457470

IUPAC[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1
InChIInChI=1S/C28H33FN2O3/c1-30-11-9-28(10-12-30,18-24-4-2-3-5-25(24)29)27(32)31-13-15-33-20-22(19-31)16-21-6-7-23-8-14-34-26(23)17-21/h2-8,14,17,22H,9-13,15-16,18-20H2,1H3/t22-/m0/s1
InChIKeyPQRCHCVIAVREQR-QFIPXVFZSA-N
MW464.58 g/mol
LogP4.54
Rot. Bonds5

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

[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone (PubChem CID 129457470) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
PubChem CID129457470
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1
InChIInChI=1S/C28H33FN2O3/c1-30-11-9-28(10-12-30,18-24-4-2-3-5-25(24)29)27(32)31-13-15-33-20-22(19-31)16-21-6-7-23-8-14-34-26(23)17-21/h2-8,14,17,22H,9-13,15-16,18-20H2,1H3/t22-/m0/s1
InChIKeyPQRCHCVIAVREQR-QFIPXVFZSA-N
XLogP4.54
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
CID 125004933
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[(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]-pyridazin-4-ylmethanone
CID 110132059
[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 110148859
2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
[(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
6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
CID 110111798

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The IUPAC name of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone (CID 129457470) is [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The canonical SMILES for [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone is CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1.
What is the InChIKey of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The InChIKey is PQRCHCVIAVREQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-30-11-9-28(10-12-30,18-24-4-2-3-5-25(24)29)27(32)31-13-15-33-20-22(19-31)16-21-6-7-23-8-14-34-26(23)17-21/h2-8,14,17,22H,9-13,15-16,18-20H2,1H3/t22-/m0/s1.
What are the key properties of [(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone has a molecular weight of 464.58 g/mol, XLogP of 4.54, 5 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)methyl]-1-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 129457470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).