(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane

C16H23N5O — CID 95848013

IUPAC(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
SMILESCc1cnc(C[C@H]2COCCN(Cc3nccn3C)C2)cn1
InChIInChI=1S/C16H23N5O/c1-13-8-19-15(9-18-13)7-14-10-21(5-6-22-12-14)11-16-17-3-4-20(16)2/h3-4,8-9,14H,5-7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyMDABJYYRLCSHJR-CQSZACIVSA-N
MW301.39 g/mol
LogP1.21
Rot. Bonds4

About (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane

(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane (PubChem CID 95848013) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
PubChem CID95848013
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
SMILESCc1cnc(C[C@H]2COCCN(Cc3nccn3C)C2)cn1
InChIInChI=1S/C16H23N5O/c1-13-8-19-15(9-18-13)7-14-10-21(5-6-22-12-14)11-16-17-3-4-20(16)2/h3-4,8-9,14H,5-7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyMDABJYYRLCSHJR-CQSZACIVSA-N
XLogP1.21
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane (CID 95848013) is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane is Cc1cnc(C[C@H]2COCCN(Cc3nccn3C)C2)cn1.
What is the InChIKey of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The InChIKey is MDABJYYRLCSHJR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13-8-19-15(9-18-13)7-14-10-21(5-6-22-12-14)11-16-17-3-4-20(16)2/h3-4,8-9,14H,5-7,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane has a molecular weight of 301.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 95848013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).