3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C19H16N4O — CID 123841783

IUPAC3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3nccc(N4CC5CC(C4)O5)c23)c1
InChIInChI=1S/C19H16N4O/c20-8-12-2-1-3-13(6-12)16-9-22-19-18(16)17(4-5-21-19)23-10-14-7-15(11-23)24-14/h1-6,9,14-15H,7,10-11H2,(H,21,22)
InChIKeyAYRORWJEDSCUCE-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.08
Rot. Bonds2

About 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 123841783) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID123841783
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3nccc(N4CC5CC(C4)O5)c23)c1
InChIInChI=1S/C19H16N4O/c20-8-12-2-1-3-13(6-12)16-9-22-19-18(16)17(4-5-21-19)23-10-14-7-15(11-23)24-14/h1-6,9,14-15H,7,10-11H2,(H,21,22)
InChIKeyAYRORWJEDSCUCE-UHFFFAOYSA-N
XLogP3.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706341
4-[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
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3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
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(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile
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4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
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3-(4-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
CID 138570011
4-(3-phenylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 165156524
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 104712099
4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
CID 135336168

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 123841783) is 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2c[nH]c3nccc(N4CC5CC(C4)O5)c23)c1.
What is the InChIKey of 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is AYRORWJEDSCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-8-12-2-1-3-13(6-12)16-9-22-19-18(16)17(4-5-21-19)23-10-14-7-15(11-23)24-14/h1-6,9,14-15H,7,10-11H2,(H,21,22).
What are the key properties of 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 123841783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).