(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C20H18BrN3O3 — CID 51972660

IUPAC(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O3/c1-2-23-18(26)15-5-3-4-6-16(15)24-17(25)11-12-20(23,24)19(27)22-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,27)/t20-/m1/s1
InChIKeyGEMVMTLLPQBQAG-HXUWFJFHSA-N
MW428.29 g/mol
LogP3.39
Rot. Bonds3

About (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 51972660) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID51972660
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O3/c1-2-23-18(26)15-5-3-4-6-16(15)24-17(25)11-12-20(23,24)19(27)22-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,27)/t20-/m1/s1
InChIKeyGEMVMTLLPQBQAG-HXUWFJFHSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-[(4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]benzoate
CID 75269478
4-ethyl-1,5-dioxo-N-(1-phenylethyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42885984
N-(3-acetamidophenyl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 75269414
4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42891612
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
[2-(2-methylanilino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510201
(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974463
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340
cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510320
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42093241

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 51972660) is (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is GEMVMTLLPQBQAG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-2-23-18(26)15-5-3-4-6-16(15)24-17(25)11-12-20(23,24)19(27)22-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,27)/t20-/m1/s1.
What are the key properties of (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 51972660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).