(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C20H16BrFN2O4 — CID 24599001

IUPAC(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C20H16BrFN2O4/c1-23-18(26)14-4-2-3-5-16(14)24-17(25)8-9-20(23,24)19(27)28-11-12-6-7-13(22)10-15(12)21/h2-7,10H,8-9,11H2,1H3
InChIKeySLXPPIFEAFZOMD-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.24
Rot. Bonds3

About (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 24599001) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID24599001
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Name(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C20H16BrFN2O4/c1-23-18(26)14-4-2-3-5-16(14)24-17(25)8-9-20(23,24)19(27)28-11-12-6-7-13(22)10-15(12)21/h2-7,10H,8-9,11H2,1H3
InChIKeySLXPPIFEAFZOMD-UHFFFAOYSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16575699
[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18293233
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18275898
(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477733
(2,3-difluorophenyl)methyl (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477734
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 51585340
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 24599001) is (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SLXPPIFEAFZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c1-23-18(26)14-4-2-3-5-16(14)24-17(25)8-9-20(23,24)19(27)28-11-12-6-7-13(22)10-15(12)21/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 447.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 24599001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).