[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone

C27H27N3O4 — CID 129458227

IUPAC[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1
InChIInChI=1S/C27H27N3O4/c1-32-23-5-2-4-22(16-23)29-26-24(6-3-10-28-26)27(31)30-11-13-33-18-20(17-30)14-19-7-8-21-9-12-34-25(21)15-19/h2-10,12,15-16,20H,11,13-14,17-18H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeySJYAUTHLNBFLAQ-HXUWFJFHSA-N
MW457.53 g/mol
LogP4.91
Rot. Bonds6

About [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone

[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone (PubChem CID 129458227) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
PubChem CID129458227
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1
InChIInChI=1S/C27H27N3O4/c1-32-23-5-2-4-22(16-23)29-26-24(6-3-10-28-26)27(31)30-11-13-33-18-20(17-30)14-19-7-8-21-9-12-34-25(21)15-19/h2-10,12,15-16,20H,11,13-14,17-18H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeySJYAUTHLNBFLAQ-HXUWFJFHSA-N
XLogP4.91
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone with MolForge

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Related Compounds

[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 110150505
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 124959642
[2-(4-methoxyanilino)-3-pyridinyl]-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150967
[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]-[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]-(1-methylimidazol-4-yl)methanone
CID 125016667
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 132767555
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The IUPAC name of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone (CID 129458227) is [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone.
What is the SMILES notation for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The canonical SMILES for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone is COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1.
What is the InChIKey of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The InChIKey is SJYAUTHLNBFLAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-32-23-5-2-4-22(16-23)29-26-24(6-3-10-28-26)27(31)30-11-13-33-18-20(17-30)14-19-7-8-21-9-12-34-25(21)15-19/h2-10,12,15-16,20H,11,13-14,17-18H2,1H3,(H,28,29)/t20-/m1/s1.
What are the key properties of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone has a molecular weight of 457.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 129458227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).