(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane

C15H20N4O2 — CID 124954668

IUPAC(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@H](Cc3ncccn3)C2)co1
InChIInChI=1S/C15H20N4O2/c1-12-18-14(11-21-12)9-19-5-6-20-10-13(8-19)7-15-16-3-2-4-17-15/h2-4,11,13H,5-10H2,1H3/t13-/m1/s1
InChIKeyFEJLLLKHPVDWAO-CYBMUJFWSA-N
MW288.35 g/mol
LogP1.46
Rot. Bonds4

About (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane

(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane (PubChem CID 124954668) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
PubChem CID124954668
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@H](Cc3ncccn3)C2)co1
InChIInChI=1S/C15H20N4O2/c1-12-18-14(11-21-12)9-19-5-6-20-10-13(8-19)7-15-16-3-2-4-17-15/h2-4,11,13H,5-10H2,1H3/t13-/m1/s1
InChIKeyFEJLLLKHPVDWAO-CYBMUJFWSA-N
XLogP1.46
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane (CID 124954668) is (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane is Cc1nc(CN2CCOC[C@H](Cc3ncccn3)C2)co1.
What is the InChIKey of (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The InChIKey is FEJLLLKHPVDWAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-18-14(11-21-12)9-19-5-6-20-10-13(8-19)7-15-16-3-2-4-17-15/h2-4,11,13H,5-10H2,1H3/t13-/m1/s1.
What are the key properties of (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane has a molecular weight of 288.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 124954668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).