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

C22H21BrN2O4 — CID 46609340

IUPAC(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4/c1-14(2)24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-13-15-7-9-16(23)10-8-15/h3-10,14H,11-13H2,1-2H3
InChIKeyBWGRJLGWOUWKLD-UHFFFAOYSA-N
MW457.32 g/mol
LogP3.88
Rot. Bonds4

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

(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 46609340) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID46609340
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4/c1-14(2)24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-13-15-7-9-16(23)10-8-15/h3-10,14H,11-13H2,1-2H3
InChIKeyBWGRJLGWOUWKLD-UHFFFAOYSA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43032235
(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55634397
propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665062
[2-(methylcarbamoylamino)-2-oxoethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664969
[2-oxo-2-(pentan-3-ylamino)ethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664916
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664962
[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665099
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43033202
(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514063
methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate
CID 154800191

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 46609340) is (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is BWGRJLGWOUWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-14(2)24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-13-15-7-9-16(23)10-8-15/h3-10,14H,11-13H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 46609340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).