4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C24H25N3O4 — CID 124980117

IUPAC4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c2ccccc2N1
InChIInChI=1S/C24H25N3O4/c28-23-14-27(21-4-2-1-3-20(21)25-23)24(29)15-26-8-10-30-16-18(13-26)11-17-5-6-19-7-9-31-22(19)12-17/h1-7,9,12,18H,8,10-11,13-16H2,(H,25,28)/t18-/m1/s1
InChIKeyMGMCGYARNNLIHD-GOSISDBHSA-N
MW419.48 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 124980117) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID124980117
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c2ccccc2N1
InChIInChI=1S/C24H25N3O4/c28-23-14-27(21-4-2-1-3-20(21)25-23)24(29)15-26-8-10-30-16-18(13-26)11-17-5-6-19-7-9-31-22(19)12-17/h1-7,9,12,18H,8,10-11,13-16H2,(H,25,28)/t18-/m1/s1
InChIKeyMGMCGYARNNLIHD-GOSISDBHSA-N
XLogP2.91
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 124980117) is 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c2ccccc2N1.
What is the InChIKey of 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is MGMCGYARNNLIHD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-23-14-27(21-4-2-1-3-20(21)25-23)24(29)15-26-8-10-30-16-18(13-26)11-17-5-6-19-7-9-31-22(19)12-17/h1-7,9,12,18H,8,10-11,13-16H2,(H,25,28)/t18-/m1/s1.
What are the key properties of 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 419.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 124980117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).