2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile

C21H16N4O2 — CID 162666616

IUPAC2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile
SMILESCc1c(-c2ccc(N)c(C#N)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12
InChIInChI=1S/C21H16N4O2/c1-11-15(12-2-7-17(23)13(8-12)9-22)5-6-16-19(11)25(14-3-4-14)21(26)18-20(16)27-10-24-18/h2,5-8,10,14H,3-4,23H2,1H3
InChIKeyMQPFBEMJPWYNGH-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.91
Rot. Bonds2

About 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile

2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile (PubChem CID 162666616) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile
PubChem CID162666616
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile
SMILESCc1c(-c2ccc(N)c(C#N)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12
InChIInChI=1S/C21H16N4O2/c1-11-15(12-2-7-17(23)13(8-12)9-22)5-6-16-19(11)25(14-3-4-14)21(26)18-20(16)27-10-24-18/h2,5-8,10,14H,3-4,23H2,1H3
InChIKeyMQPFBEMJPWYNGH-UHFFFAOYSA-N
XLogP3.91
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile?
The IUPAC name of 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile (CID 162666616) is 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile is Cc1c(-c2ccc(N)c(C#N)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12.
What is the InChIKey of 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile?
The InChIKey is MQPFBEMJPWYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-11-15(12-2-7-17(23)13(8-12)9-22)5-6-16-19(11)25(14-3-4-14)21(26)18-20(16)27-10-24-18/h2,5-8,10,14H,3-4,23H2,1H3.
What are the key properties of 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile?
2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile is sourced from PubChem (CID 162666616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).