1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone

C17H22N2O3 — CID 124974552

IUPAC1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C17H22N2O3/c1-21-12-17(20)19-6-7-22-11-14(10-19)8-13-2-3-16-15(9-13)4-5-18-16/h2-5,9,14,18H,6-8,10-12H2,1H3/t14-/m0/s1
InChIKeyKRLZLBVRUACOOI-AWEZNQCLSA-N
MW302.37 g/mol
LogP1.83
Rot. Bonds4

About 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone

1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone (PubChem CID 124974552) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
PubChem CID124974552
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C17H22N2O3/c1-21-12-17(20)19-6-7-22-11-14(10-19)8-13-2-3-16-15(9-13)4-5-18-16/h2-5,9,14,18H,6-8,10-12H2,1H3/t14-/m0/s1
InChIKeyKRLZLBVRUACOOI-AWEZNQCLSA-N
XLogP1.83
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(6R)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974553
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124948639
[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 127245872
(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
CID 125013548
(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963938
(6R)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963939
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 125013888
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124959943

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone (CID 124974552) is 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone is COCC(=O)N1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1.
What is the InChIKey of 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone?
The InChIKey is KRLZLBVRUACOOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-12-17(20)19-6-7-22-11-14(10-19)8-13-2-3-16-15(9-13)4-5-18-16/h2-5,9,14,18H,6-8,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone?
1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone has a molecular weight of 302.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone is sourced from PubChem (CID 124974552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).