[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H17ClN2O5 — CID 7609887

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O5/c1-23-19(27)14-7-3-5-9-16(14)24-18(26)10-11-21(23,24)20(28)29-12-17(25)13-6-2-4-8-15(13)22/h2-9H,10-12H2,1H3/t21-/m1/s1
InChIKeyLKNPLFWPTSZVEB-OAQYLSRUSA-N
MW412.83 g/mol
LogP2.67
Rot. Bonds4

About [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7609887) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7609887
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O5/c1-23-19(27)14-7-3-5-9-16(14)24-18(26)10-11-21(23,24)20(28)29-12-17(25)13-6-2-4-8-15(13)22/h2-9H,10-12H2,1H3/t21-/m1/s1
InChIKeyLKNPLFWPTSZVEB-OAQYLSRUSA-N
XLogP2.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7609887) is [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is LKNPLFWPTSZVEB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-23-19(27)14-7-3-5-9-16(14)24-18(26)10-11-21(23,24)20(28)29-12-17(25)13-6-2-4-8-15(13)22/h2-9H,10-12H2,1H3/t21-/m1/s1.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7609887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).