[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate

C13H11BrN2O3 — CID 927914

IUPAC[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCn2c1nc1ccc(Br)cc1c2=O
InChIInChI=1S/C13H11BrN2O3/c1-7(17)19-11-4-5-16-12(11)15-10-3-2-8(14)6-9(10)13(16)18/h2-3,6,11H,4-5H2,1H3/t11-/m1/s1
InChIKeySGOGBAUHLIOTAR-LLVKDONJSA-N
MW323.15 g/mol
LogP2.17
Rot. Bonds1

About [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate

[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate (PubChem CID 927914) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate
PubChem CID927914
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCn2c1nc1ccc(Br)cc1c2=O
InChIInChI=1S/C13H11BrN2O3/c1-7(17)19-11-4-5-16-12(11)15-10-3-2-8(14)6-9(10)13(16)18/h2-3,6,11H,4-5H2,1H3/t11-/m1/s1
InChIKeySGOGBAUHLIOTAR-LLVKDONJSA-N
XLogP2.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate with MolForge

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Related Compounds

3-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 23872051
7-bromo-2,3-dihydro-1H-imidazo[2,1-b]quinazolin-5-one
CID 136771450
6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574280
N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 86215286
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
CID 10651067
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
(3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 776133
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
2-amino-6-bromo-3-(cyclopropylmethyl)quinazolin-4-one
CID 67981761
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312504
[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
CID 126330257
2-bromo-8-methylpyrido[2,1-b]quinazolin-11-one
CID 12562121

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate?
The IUPAC name of [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate (CID 927914) is [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate.
What is the SMILES notation for [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate?
The canonical SMILES for [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate is CC(=O)O[C@@H]1CCn2c1nc1ccc(Br)cc1c2=O.
What is the InChIKey of [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate?
The InChIKey is SGOGBAUHLIOTAR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-7(17)19-11-4-5-16-12(11)15-10-3-2-8(14)6-9(10)13(16)18/h2-3,6,11H,4-5H2,1H3/t11-/m1/s1.
What are the key properties of [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate?
[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate has a molecular weight of 323.15 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate is sourced from PubChem (CID 927914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).