(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C21H18N4O3 — CID 170413300

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4c[nH]c5ncccc45)c3)no2)C1=O
InChIInChI=1S/C21H18N4O3/c1-25-9-7-21(27,20(25)26)18-11-17(24-28-18)14-5-2-4-13(10-14)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,27H,7,9H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyUQUMBXAPWHZMQO-OAQYLSRUSA-N
MW374.40 g/mol
LogP2.93
Rot. Bonds3

About (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170413300) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170413300
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4c[nH]c5ncccc45)c3)no2)C1=O
InChIInChI=1S/C21H18N4O3/c1-25-9-7-21(27,20(25)26)18-11-17(24-28-18)14-5-2-4-13(10-14)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,27H,7,9H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyUQUMBXAPWHZMQO-OAQYLSRUSA-N
XLogP2.93
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170413300) is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4c[nH]c5ncccc45)c3)no2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is UQUMBXAPWHZMQO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-25-9-7-21(27,20(25)26)18-11-17(24-28-18)14-5-2-4-13(10-14)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,27H,7,9H2,1H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 374.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170413300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).