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

C20H16BrN3O4 — CID 2539050

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4/c21-13-4-6-14(7-5-13)22-18(25)11-28-20(27)12-3-8-15-16(10-12)23-17-2-1-9-24(17)19(15)26/h3-8,10H,1-2,9,11H2,(H,22,25)
InChIKeyOAJXWKLUUVASQX-UHFFFAOYSA-N
MW442.27 g/mol
LogP2.90
Rot. Bonds4

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

[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2539050) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2539050
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4/c21-13-4-6-14(7-5-13)22-18(25)11-28-20(27)12-3-8-15-16(10-12)23-17-2-1-9-24(17)19(15)26/h3-8,10H,1-2,9,11H2,(H,22,25)
InChIKeyOAJXWKLUUVASQX-UHFFFAOYSA-N
XLogP2.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromoanilino)-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-tert-butylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525990
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539308
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 29248992
[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 16577478
[2-(2-fluoroanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2536282
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8840648
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2647234
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 16592648
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124292
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2539050) is [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-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)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is OAJXWKLUUVASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c21-13-4-6-14(7-5-13)22-18(25)11-28-20(27)12-3-8-15-16(10-12)23-17-2-1-9-24(17)19(15)26/h3-8,10H,1-2,9,11H2,(H,22,25).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2539050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).