4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

C22H24N4O — CID 110111248

IUPAC4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESc1cc2c(CC3COCCN(Cc4ccc5[nH]ccc5c4)C3)nccn2c1
InChIInChI=1S/C22H24N4O/c1-2-22-21(24-7-9-26(22)8-1)13-18-15-25(10-11-27-16-18)14-17-3-4-20-19(12-17)5-6-23-20/h1-9,12,18,23H,10-11,13-16H2
InChIKeyUSCOSYAPMUYTAK-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.51
Rot. Bonds4

About 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (PubChem CID 110111248) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
PubChem CID110111248
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESc1cc2c(CC3COCCN(Cc4ccc5[nH]ccc5c4)C3)nccn2c1
InChIInChI=1S/C22H24N4O/c1-2-22-21(24-7-9-26(22)8-1)13-18-15-25(10-11-27-16-18)14-17-3-4-20-19(12-17)5-6-23-20/h1-9,12,18,23H,10-11,13-16H2
InChIKeyUSCOSYAPMUYTAK-UHFFFAOYSA-N
XLogP3.51
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (CID 110111248) is 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is c1cc2c(CC3COCCN(Cc4ccc5[nH]ccc5c4)C3)nccn2c1.
What is the InChIKey of 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is USCOSYAPMUYTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-22-21(24-7-9-26(22)8-1)13-18-15-25(10-11-27-16-18)14-17-3-4-20-19(12-17)5-6-23-20/h1-9,12,18,23H,10-11,13-16H2.
What are the key properties of 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 360.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 110111248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).