methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

C28H20FNO4 — CID 3885640

IUPACmethyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
SMILESCOC(=O)C1C(c2ccccc2F)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12
InChIInChI=1S/C28H20FNO4/c1-34-27(33)24-23(19-11-5-6-12-20(19)29)28(25(31)17-9-3-4-10-18(17)26(28)32)22-15-14-16-8-2-7-13-21(16)30(22)24/h2-15,22-24H,1H3
InChIKeyUNRWXJOPXCZARZ-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.43
Rot. Bonds2

About methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (PubChem CID 3885640) has the molecular formula C28H20FNO4 and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
PubChem CID3885640
Molecular FormulaC28H20FNO4
Molecular Weight453.47 g/mol
Exact Mass453.14
IUPAC Namemethyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
SMILESCOC(=O)C1C(c2ccccc2F)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12
InChIInChI=1S/C28H20FNO4/c1-34-27(33)24-23(19-11-5-6-12-20(19)29)28(25(31)17-9-3-4-10-18(17)26(28)32)22-15-14-16-8-2-7-13-21(16)30(22)24/h2-15,22-24H,1H3
InChIKeyUNRWXJOPXCZARZ-UHFFFAOYSA-N
XLogP4.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 41000551
(1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92507352
methyl 2-(4-methoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3832569
ethyl 2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3363103
ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 92507826
(1R,2R,3aR)-2-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6564863
(1R,2R,3aS)-2-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100872427
(1R,2S,3aS)-7-fluoro-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6577443
(1S,2S,3aS)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92507568
N-[1-acetyl-2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-6-yl]acetamide
CID 3276432
(1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100866834
(1S,2R,3aR)-7-chloro-2-(2-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98327630

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The IUPAC name of methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (CID 3885640) is methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is COC(=O)C1C(c2ccccc2F)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12.
What is the InChIKey of methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The InChIKey is UNRWXJOPXCZARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO4/c1-34-27(33)24-23(19-11-5-6-12-20(19)29)28(25(31)17-9-3-4-10-18(17)26(28)32)22-15-14-16-8-2-7-13-21(16)30(22)24/h2-15,22-24H,1H3.
What are the key properties of methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is sourced from PubChem (CID 3885640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).