(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone

C17H19N5O3 — CID 144656855

IUPAC(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone
SMILESCc1oncc1C(=O)N1CCCC[C@@H](Oc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H19N5O3/c1-11-14(8-21-25-11)17(23)22-7-3-2-4-12(9-22)24-16-13-5-6-18-15(13)19-10-20-16/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyKJFCLPIIUXUFBH-GFCCVEGCSA-N
MW341.37 g/mol
LogP2.33
Rot. Bonds3

About (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone

(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone (PubChem CID 144656855) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone
PubChem CID144656855
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone
SMILESCc1oncc1C(=O)N1CCCC[C@@H](Oc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H19N5O3/c1-11-14(8-21-25-11)17(23)22-7-3-2-4-12(9-22)24-16-13-5-6-18-15(13)19-10-20-16/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyKJFCLPIIUXUFBH-GFCCVEGCSA-N
XLogP2.33
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone (CID 144656855) is (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone is Cc1oncc1C(=O)N1CCCC[C@@H](Oc2ncnc3[nH]ccc23)C1.
What is the InChIKey of (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone?
The InChIKey is KJFCLPIIUXUFBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-14(8-21-25-11)17(23)22-7-3-2-4-12(9-22)24-16-13-5-6-18-15(13)19-10-20-16/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,19,20)/t12-/m1/s1.
What are the key properties of (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone?
(5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone has a molecular weight of 341.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)azepan-1-yl]methanone is sourced from PubChem (CID 144656855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).