N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide

C25H29N3O5 — CID 129454398

IUPACN-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1
InChIInChI=1S/C25H29N3O5/c1-17(29)26-22-6-5-21(31-2)13-23(22)27-25(30)15-28-8-10-32-16-19(14-28)11-18-3-4-20-7-9-33-24(20)12-18/h3-7,9,12-13,19H,8,10-11,14-16H2,1-2H3,(H,26,29)(H,27,30)/t19-/m1/s1
InChIKeyDRMOYJCEOATKHS-LJQANCHMSA-N
MW451.52 g/mol
LogP3.53
Rot. Bonds7

About N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide

N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide (PubChem CID 129454398) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
PubChem CID129454398
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1
InChIInChI=1S/C25H29N3O5/c1-17(29)26-22-6-5-21(31-2)13-23(22)27-25(30)15-28-8-10-32-16-19(14-28)11-18-3-4-20-7-9-33-24(20)12-18/h3-7,9,12-13,19H,8,10-11,14-16H2,1-2H3,(H,26,29)(H,27,30)/t19-/m1/s1
InChIKeyDRMOYJCEOATKHS-LJQANCHMSA-N
XLogP3.53
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
CID 110111798
4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 124980117
[(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
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
N-(2-amino-4-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 115964905
2-(4-benzylpiperidin-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2573036
N-[5-[[6-[(2-methoxy-4-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146629080

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide?
The IUPAC name of N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide (CID 129454398) is N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide.
What is the SMILES notation for N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide?
The canonical SMILES for N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide is COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1.
What is the InChIKey of N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide?
The InChIKey is DRMOYJCEOATKHS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(29)26-22-6-5-21(31-2)13-23(22)27-25(30)15-28-8-10-32-16-19(14-28)11-18-3-4-20-7-9-33-24(20)12-18/h3-7,9,12-13,19H,8,10-11,14-16H2,1-2H3,(H,26,29)(H,27,30)/t19-/m1/s1.
What are the key properties of N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide?
N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide is sourced from PubChem (CID 129454398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).