2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile

C16H16N4O — CID 66211507

IUPAC2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2C(N)C3CCOC32)nc2ccccc12
InChIInChI=1S/C16H16N4O/c17-8-9-7-13(19-12-4-2-1-3-10(9)12)20-15-14(18)11-5-6-21-16(11)15/h1-4,7,11,14-16H,5-6,18H2,(H,19,20)
InChIKeyGGZQCWLTAHGARV-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.63
Rot. Bonds2

About 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile

2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile (PubChem CID 66211507) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile
PubChem CID66211507
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2C(N)C3CCOC32)nc2ccccc12
InChIInChI=1S/C16H16N4O/c17-8-9-7-13(19-12-4-2-1-3-10(9)12)20-15-14(18)11-5-6-21-16(11)15/h1-4,7,11,14-16H,5-6,18H2,(H,19,20)
InChIKeyGGZQCWLTAHGARV-UHFFFAOYSA-N
XLogP1.63
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile (CID 66211507) is 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile is N#Cc1cc(NC2C(N)C3CCOC32)nc2ccccc12.
What is the InChIKey of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile?
The InChIKey is GGZQCWLTAHGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-8-9-7-13(19-12-4-2-1-3-10(9)12)20-15-14(18)11-5-6-21-16(11)15/h1-4,7,11,14-16H,5-6,18H2,(H,19,20).
What are the key properties of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile?
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 66211507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).