(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane

C16H22N4O2 — CID 75536866

IUPAC(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
SMILESCc1cccc(O[C@H]2COCCN(Cc3nccn3C)C2)n1
InChIInChI=1S/C16H22N4O2/c1-13-4-3-5-16(18-13)22-14-10-20(8-9-21-12-14)11-15-17-6-7-19(15)2/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyKFWYCZPOZNOILR-CQSZACIVSA-N
MW302.38 g/mol
LogP1.40
Rot. Bonds4

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

(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane (PubChem CID 75536866) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
PubChem CID75536866
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
SMILESCc1cccc(O[C@H]2COCCN(Cc3nccn3C)C2)n1
InChIInChI=1S/C16H22N4O2/c1-13-4-3-5-16(18-13)22-14-10-20(8-9-21-12-14)11-15-17-6-7-19(15)2/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyKFWYCZPOZNOILR-CQSZACIVSA-N
XLogP1.40
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.40
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-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane?
The IUPAC name of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane (CID 75536866) is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane is Cc1cccc(O[C@H]2COCCN(Cc3nccn3C)C2)n1.
What is the InChIKey of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane?
The InChIKey is KFWYCZPOZNOILR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13-4-3-5-16(18-13)22-14-10-20(8-9-21-12-14)11-15-17-6-7-19(15)2/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane?
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane has a molecular weight of 302.38 g/mol, XLogP of 1.40, 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-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane is sourced from PubChem (CID 75536866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).