2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one

C20H28N2O3 — CID 124948481

IUPAC2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one
SMILESCOC(C)(C)C(=O)N1CCOC[C@H](Cc2ccc3c(ccn3C)c2)C1
InChIInChI=1S/C20H28N2O3/c1-20(2,24-4)19(23)22-9-10-25-14-16(13-22)11-15-5-6-18-17(12-15)7-8-21(18)3/h5-8,12,16H,9-11,13-14H2,1-4H3/t16-/m1/s1
InChIKeyCNHIUAZCJWECID-MRXNPFEDSA-N
MW344.46 g/mol
LogP2.62
Rot. Bonds4

About 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one

2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 124948481) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one
PubChem CID124948481
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one
SMILESCOC(C)(C)C(=O)N1CCOC[C@H](Cc2ccc3c(ccn3C)c2)C1
InChIInChI=1S/C20H28N2O3/c1-20(2,24-4)19(23)22-9-10-25-14-16(13-22)11-15-5-6-18-17(12-15)7-8-21(18)3/h5-8,12,16H,9-11,13-14H2,1-4H3/t16-/m1/s1
InChIKeyCNHIUAZCJWECID-MRXNPFEDSA-N
XLogP2.62
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124959943
2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 127245874
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 124945572
(6R)-6-[(1-methylindol-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepane
CID 125026143
1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974552
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
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 143322554
4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one (CID 124948481) is 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one is COC(C)(C)C(=O)N1CCOC[C@H](Cc2ccc3c(ccn3C)c2)C1.
What is the InChIKey of 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is CNHIUAZCJWECID-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,24-4)19(23)22-9-10-25-14-16(13-22)11-15-5-6-18-17(12-15)7-8-21(18)3/h5-8,12,16H,9-11,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 124948481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).