3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one

C18H19N3O — CID 11109143

IUPAC3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccccc2c(=O)n1N1C2C=CC=CCC21
InChIInChI=1S/C18H19N3O/c1-12(2)17-19-14-9-7-6-8-13(14)18(22)21(17)20-15-10-4-3-5-11-16(15)20/h3-10,12,15-16H,11H2,1-2H3
InChIKeyUGTDUNRGVCIHKT-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.72
Rot. Bonds2

About 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one

3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one (PubChem CID 11109143) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one
PubChem CID11109143
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccccc2c(=O)n1N1C2C=CC=CCC21
InChIInChI=1S/C18H19N3O/c1-12(2)17-19-14-9-7-6-8-13(14)18(22)21(17)20-15-10-4-3-5-11-16(15)20/h3-10,12,15-16H,11H2,1-2H3
InChIKeyUGTDUNRGVCIHKT-UHFFFAOYSA-N
XLogP2.72
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one
CID 10969404
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793
N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 73317107
2-[(E)-2-(5-cyclohexa-2,4-dien-1-yl-1H-imidazol-2-yl)ethenyl]-3-methylquinazolin-4-one
CID 163905601
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
CID 164840749
CID 164840749
2-(1-chloropropyl)-3-(2-methylcyclopentyl)quinazolin-4-one
CID 63281843
2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one
CID 10621889
2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one
CID 82940755
[(1R)-1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-propan-2-ylazanium
CID 6941034
[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
CID 6941009

Frequently Asked Questions

What is the IUPAC name of 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one (CID 11109143) is 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccccc2c(=O)n1N1C2C=CC=CCC21.
What is the InChIKey of 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one?
The InChIKey is UGTDUNRGVCIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12(2)17-19-14-9-7-6-8-13(14)18(22)21(17)20-15-10-4-3-5-11-16(15)20/h3-10,12,15-16H,11H2,1-2H3.
What are the key properties of 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one?
3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one has a molecular weight of 293.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 11109143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).