(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H18F2N2O4 — CID 9477733

IUPAC(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(F)c1F
InChIInChI=1S/C21H18F2N2O4/c1-2-24-19(27)14-7-3-4-9-16(14)25-17(26)10-11-21(24,25)20(28)29-12-13-6-5-8-15(22)18(13)23/h3-9H,2,10-12H2,1H3/t21-/m0/s1
InChIKeyUWPZQEZAZFMELI-NRFANRHFSA-N
MW400.38 g/mol
LogP3.01
Rot. Bonds4

About (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 9477733) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID9477733
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(F)c1F
InChIInChI=1S/C21H18F2N2O4/c1-2-24-19(27)14-7-3-4-9-16(14)25-17(26)10-11-21(24,25)20(28)29-12-13-6-5-8-15(22)18(13)23/h3-9H,2,10-12H2,1H3/t21-/m0/s1
InChIKeyUWPZQEZAZFMELI-NRFANRHFSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 9477733) is (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is UWPZQEZAZFMELI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-2-24-19(27)14-7-3-4-9-16(14)25-17(26)10-11-21(24,25)20(28)29-12-13-6-5-8-15(22)18(13)23/h3-9H,2,10-12H2,1H3/t21-/m0/s1.
What are the key properties of (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 9477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).