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

C19H21N3O3 — CID 124948639

IUPAC[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC[C@@H](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/t15-/m0/s1
InChIKeyCOIGKXPDZDZYFR-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.80
Rot. Bonds3

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

[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 124948639) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
PubChem CID124948639
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC[C@@H](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/t15-/m0/s1
InChIKeyCOIGKXPDZDZYFR-HNNXBMFYSA-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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (CID 124948639) is [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CCOC[C@@H](Cc3ccc4[nH]ccc4c3)C2)co1.
What is the InChIKey of [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is COIGKXPDZDZYFR-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
[(6S)-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 [(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 124948639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).