[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone

C28H29N3O3 — CID 129454120

IUPAC[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C28H29N3O3/c1-20-8-9-23(16-26(20)30-17-24-6-2-3-11-29-24)28(32)31-12-14-33-19-21(18-31)15-22-5-4-7-27-25(22)10-13-34-27/h2-11,13,16,21,30H,12,14-15,17-19H2,1H3/t21-/m1/s1
InChIKeyCVEJUBXJINYJQW-OAQYLSRUSA-N
MW455.56 g/mol
LogP5.08
Rot. Bonds6

About [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone

[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone (PubChem CID 129454120) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
PubChem CID129454120
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C28H29N3O3/c1-20-8-9-23(16-26(20)30-17-24-6-2-3-11-29-24)28(32)31-12-14-33-19-21(18-31)15-22-5-4-7-27-25(22)10-13-34-27/h2-11,13,16,21,30H,12,14-15,17-19H2,1H3/t21-/m1/s1
InChIKeyCVEJUBXJINYJQW-OAQYLSRUSA-N
XLogP5.08
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone with MolForge

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Related Compounds

[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125012229
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
[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]-(1,3-thiazol-4-yl)methanone
CID 125018974
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
[(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
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045
[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125008325
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone (CID 129454120) is [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone is Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cc1NCc1ccccn1.
What is the InChIKey of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The InChIKey is CVEJUBXJINYJQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-8-9-23(16-26(20)30-17-24-6-2-3-11-29-24)28(32)31-12-14-33-19-21(18-31)15-22-5-4-7-27-25(22)10-13-34-27/h2-11,13,16,21,30H,12,14-15,17-19H2,1H3/t21-/m1/s1.
What are the key properties of [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone has a molecular weight of 455.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 129454120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).