1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone

C19H26N4O3 — CID 125016766

IUPAC1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1
InChIInChI=1S/C19H26N4O3/c24-19(10-15-1-6-25-7-2-15)23-5-8-26-14-16(12-23)9-17-13-22-4-3-20-18(22)11-21-17/h3-4,11,13,15-16H,1-2,5-10,12,14H2/t16-/m0/s1
InChIKeyXCNOPXXQHQBGLR-INIZCTEOSA-N
MW358.44 g/mol
LogP1.56
Rot. Bonds4

About 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone

1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone (PubChem CID 125016766) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone
PubChem CID125016766
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1
InChIInChI=1S/C19H26N4O3/c24-19(10-15-1-6-25-7-2-15)23-5-8-26-14-16(12-23)9-17-13-22-4-3-20-18(22)11-21-17/h3-4,11,13,15-16H,1-2,5-10,12,14H2/t16-/m0/s1
InChIKeyXCNOPXXQHQBGLR-INIZCTEOSA-N
XLogP1.56
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone (CID 125016766) is 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1.
What is the InChIKey of 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is XCNOPXXQHQBGLR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3/c24-19(10-15-1-6-25-7-2-15)23-5-8-26-14-16(12-23)9-17-13-22-4-3-20-18(22)11-21-17/h3-4,11,13,15-16H,1-2,5-10,12,14H2/t16-/m0/s1.
What are the key properties of 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone?
1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 358.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 125016766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).