(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane

C17H22N2O — CID 124963938

IUPAC(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
SMILESC=CCN1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C17H22N2O/c1-2-7-19-8-9-20-13-15(12-19)10-14-3-4-17-16(11-14)5-6-18-17/h2-6,11,15,18H,1,7-10,12-13H2/t15-/m0/s1
InChIKeyHTUVQNYRPRPVDS-HNNXBMFYSA-N
MW270.38 g/mol
LogP2.84
Rot. Bonds4

About (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane

(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane (PubChem CID 124963938) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
PubChem CID124963938
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
SMILESC=CCN1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C17H22N2O/c1-2-7-19-8-9-20-13-15(12-19)10-14-3-4-17-16(11-14)5-6-18-17/h2-6,11,15,18H,1,7-10,12-13H2/t15-/m0/s1
InChIKeyHTUVQNYRPRPVDS-HNNXBMFYSA-N
XLogP2.84
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963939
(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
CID 125013548
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
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
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111248
[(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
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
(6R)-4-(1H-imidazol-2-ylmethyl)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
CID 125026089

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane?
The IUPAC name of (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane (CID 124963938) is (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane?
The canonical SMILES for (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane is C=CCN1CCOC[C@@H](Cc2ccc3[nH]ccc3c2)C1.
What is the InChIKey of (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane?
The InChIKey is HTUVQNYRPRPVDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-7-19-8-9-20-13-15(12-19)10-14-3-4-17-16(11-14)5-6-18-17/h2-6,11,15,18H,1,7-10,12-13H2/t15-/m0/s1.
What are the key properties of (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane?
(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane has a molecular weight of 270.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane is sourced from PubChem (CID 124963938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).