3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C19H18N4O — CID 118190155

IUPAC3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3nccc(N4CCCOCC4)c23)c1
InChIInChI=1S/C19H18N4O/c20-12-14-3-1-4-15(11-14)16-13-22-19-18(16)17(5-6-21-19)23-7-2-9-24-10-8-23/h1,3-6,11,13H,2,7-10H2,(H,21,22)
InChIKeyDFLDOFYUBLWJQS-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.33
Rot. Bonds2

About 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 118190155) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID118190155
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3nccc(N4CCCOCC4)c23)c1
InChIInChI=1S/C19H18N4O/c20-12-14-3-1-4-15(11-14)16-13-22-19-18(16)17(5-6-21-19)23-7-2-9-24-10-8-23/h1,3-6,11,13H,2,7-10H2,(H,21,22)
InChIKeyDFLDOFYUBLWJQS-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 118190155) is 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2c[nH]c3nccc(N4CCCOCC4)c23)c1.
What is the InChIKey of 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is DFLDOFYUBLWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c20-12-14-3-1-4-15(11-14)16-13-22-19-18(16)17(5-6-21-19)23-7-2-9-24-10-8-23/h1,3-6,11,13H,2,7-10H2,(H,21,22).
What are the key properties of 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118190155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).