(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H18ClFN2O4 — CID 27779514

IUPAC(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C1CC[C@]2(C(=O)OCc3c(F)cccc3Cl)N1c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C22H18ClFN2O4/c23-16-5-3-6-17(24)15(16)12-30-21(29)22-11-10-19(27)26(22)18-7-2-1-4-14(18)20(28)25(22)13-8-9-13/h1-7,13H,8-12H2/t22-/m1/s1
InChIKeyXFVPUDAKFJAOAQ-JOCHJYFZSA-N
MW428.85 g/mol
LogP3.66
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 27779514) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID27779514
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C1CC[C@]2(C(=O)OCc3c(F)cccc3Cl)N1c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C22H18ClFN2O4/c23-16-5-3-6-17(24)15(16)12-30-21(29)22-11-10-19(27)26(22)18-7-2-1-4-14(18)20(28)25(22)13-8-9-13/h1-7,13H,8-12H2/t22-/m1/s1
InChIKeyXFVPUDAKFJAOAQ-JOCHJYFZSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxycarbonylfuran-2-yl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55517390
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aS)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736844
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43038521
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736815
(2,3-difluorophenyl)methyl (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477734
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46827123
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55392985
(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46612091
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55481555
(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514063
(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 954150
(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-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 27779514) is (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is O=C1CC[C@]2(C(=O)OCc3c(F)cccc3Cl)N1c1ccccc1C(=O)N2C1CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is XFVPUDAKFJAOAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c23-16-5-3-6-17(24)15(16)12-30-21(29)22-11-10-19(27)26(22)18-7-2-1-4-14(18)20(28)25(22)13-8-9-13/h1-7,13H,8-12H2/t22-/m1/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 428.85 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 27779514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).