5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile

C20H15BrClN3O — CID 166004526

IUPAC5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H15BrClN3O/c21-15-2-5-19(14(9-15)11-23)25-8-7-17(12-25)26-20-6-1-13-10-16(22)3-4-18(13)24-20/h1-6,9-10,17H,7-8,12H2/t17-/m1/s1
InChIKeyRMIIAAHVZRZFJX-QGZVFWFLSA-N
MW428.72 g/mol
LogP5.18
Rot. Bonds3

About 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile

5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile (PubChem CID 166004526) has the molecular formula C20H15BrClN3O and a molecular weight of 428.72 g/mol. Its IUPAC name is 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile
PubChem CID166004526
Molecular FormulaC20H15BrClN3O
Molecular Weight428.72 g/mol
Exact Mass427.01
IUPAC Name5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H15BrClN3O/c21-15-2-5-19(14(9-15)11-23)25-8-7-17(12-25)26-20-6-1-13-10-16(22)3-4-18(13)24-20/h1-6,9-10,17H,7-8,12H2/t17-/m1/s1
InChIKeyRMIIAAHVZRZFJX-QGZVFWFLSA-N
XLogP5.18
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile (CID 166004526) is 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccc3cc(Cl)ccc3n2)C1.
What is the InChIKey of 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile?
The InChIKey is RMIIAAHVZRZFJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15BrClN3O/c21-15-2-5-19(14(9-15)11-23)25-8-7-17(12-25)26-20-6-1-13-10-16(22)3-4-18(13)24-20/h1-6,9-10,17H,7-8,12H2/t17-/m1/s1.
What are the key properties of 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile?
5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile has a molecular weight of 428.72 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 166004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).