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

C22H19BrN2O4 — CID 43032235

IUPAC(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCc3ccc(Br)cc3)N1c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C22H19BrN2O4/c23-15-7-5-14(6-8-15)13-29-21(28)22-12-11-19(26)25(22)18-4-2-1-3-17(18)20(27)24(22)16-9-10-16/h1-8,16H,9-13H2
InChIKeyAWDFCGPEFAJXTJ-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.63
Rot. Bonds4

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

(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 43032235) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID43032235
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCc3ccc(Br)cc3)N1c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C22H19BrN2O4/c23-15-7-5-14(6-8-15)13-29-21(28)22-12-11-19(26)25(22)18-4-2-1-3-17(18)20(27)24(22)16-9-10-16/h1-8,16H,9-13H2
InChIKeyAWDFCGPEFAJXTJ-UHFFFAOYSA-N
XLogP3.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 43032235) is (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is O=C1CCC2(C(=O)OCc3ccc(Br)cc3)N1c1ccccc1C(=O)N2C1CC1.
What is the InChIKey of (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is AWDFCGPEFAJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c23-15-7-5-14(6-8-15)13-29-21(28)22-12-11-19(26)25(22)18-4-2-1-3-17(18)20(27)24(22)16-9-10-16/h1-8,16H,9-13H2.
What are the key properties of (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 43032235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).