[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone

C19H21N3O3 — CID 127245872

IUPAC[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(Cc3ccc4[nH]ccc4c3)C2)co1
InChIInChI=1S/C19H21N3O3/c1-13-21-18(12-25-13)19(23)22-6-7-24-11-15(10-22)8-14-2-3-17-16(9-14)4-5-20-17/h2-5,9,12,15,20H,6-8,10-11H2,1H3
InChIKeyCOIGKXPDZDZYFR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.80
Rot. Bonds3

About [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone

[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 127245872) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
PubChem CID127245872
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(Cc3ccc4[nH]ccc4c3)C2)co1
InChIInChI=1S/C19H21N3O3/c1-13-21-18(12-25-13)19(23)22-6-7-24-11-15(10-22)8-14-2-3-17-16(9-14)4-5-20-17/h2-5,9,12,15,20H,6-8,10-11H2,1H3
InChIKeyCOIGKXPDZDZYFR-UHFFFAOYSA-N
XLogP2.80
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone with MolForge

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Related Compounds

[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124948639
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
CID 102604379
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
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-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 124984174
(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
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994

Frequently Asked Questions

What is the IUPAC name of [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (CID 127245872) is [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CCOCC(Cc3ccc4[nH]ccc4c3)C2)co1.
What is the InChIKey of [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is COIGKXPDZDZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-21-18(12-25-13)19(23)22-6-7-24-11-15(10-22)8-14-2-3-17-16(9-14)4-5-20-17/h2-5,9,12,15,20H,6-8,10-11H2,1H3.
What are the key properties of [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 127245872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).