[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C20H15BrN2O4 — CID 2539308

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4/c21-14-6-3-12(4-7-14)17(24)11-27-20(26)13-5-8-15-16(10-13)22-18-2-1-9-23(18)19(15)25/h3-8,10H,1-2,9,11H2
InChIKeyHEYPDNVXOWZXOX-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.14
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2539308) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2539308
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4/c21-14-6-3-12(4-7-14)17(24)11-27-20(26)13-5-8-15-16(10-13)22-18-2-1-9-23(18)19(15)25/h3-8,10H,1-2,9,11H2
InChIKeyHEYPDNVXOWZXOX-UHFFFAOYSA-N
XLogP3.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539050
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 29248992
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8840637
(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124134
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8840648
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2647234

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2539308) is [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is HEYPDNVXOWZXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c21-14-6-3-12(4-7-14)17(24)11-27-20(26)13-5-8-15-16(10-13)22-18-2-1-9-23(18)19(15)25/h3-8,10H,1-2,9,11H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2539308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).