(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one

C17H23N3O3 — CID 100816542

IUPAC(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Oc2nn(C)c3ccccc23)C[C@H](C)O1
InChIInChI=1S/C17H23N3O3/c1-11-9-20(10-12(2)22-11)17(21)13(3)23-16-14-7-5-6-8-15(14)19(4)18-16/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyCRSMPYBWSDZCMK-FRRDWIJNSA-N
MW317.39 g/mol
LogP1.98
Rot. Bonds3

About (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one

(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one (PubChem CID 100816542) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one
PubChem CID100816542
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Oc2nn(C)c3ccccc23)C[C@H](C)O1
InChIInChI=1S/C17H23N3O3/c1-11-9-20(10-12(2)22-11)17(21)13(3)23-16-14-7-5-6-8-15(14)19(4)18-16/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyCRSMPYBWSDZCMK-FRRDWIJNSA-N
XLogP1.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one?
The IUPAC name of (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one (CID 100816542) is (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one?
The canonical SMILES for (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one is C[C@@H]1CN(C(=O)[C@@H](C)Oc2nn(C)c3ccccc23)C[C@H](C)O1.
What is the InChIKey of (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one?
The InChIKey is CRSMPYBWSDZCMK-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-9-20(10-12(2)22-11)17(21)13(3)23-16-14-7-5-6-8-15(14)19(4)18-16/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one?
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one has a molecular weight of 317.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(1-methylindazol-3-yl)oxypropan-1-one is sourced from PubChem (CID 100816542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).