dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C38H34FNO4 — CID 101223069

IUPACdipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cccc(F)c3)c3ccccc3CCN12
InChIInChI=1S/C38H34FNO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-21-20-25-12-5-8-17-30(25)38(40,26-13-11-14-27(39)22-26)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3
InChIKeyPZULZIUXKFCUJE-UHFFFAOYSA-N
MW587.69 g/mol
LogP7.07
Rot. Bonds5

About dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101223069) has the molecular formula C38H34FNO4 and a molecular weight of 587.69 g/mol. Its IUPAC name is dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101223069
Molecular FormulaC38H34FNO4
Molecular Weight587.69 g/mol
Exact Mass587.25
IUPAC Namedipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cccc(F)c3)c3ccccc3CCN12
InChIInChI=1S/C38H34FNO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-21-20-25-12-5-8-17-30(25)38(40,26-13-11-14-27(39)22-26)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3
InChIKeyPZULZIUXKFCUJE-UHFFFAOYSA-N
XLogP7.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
diethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651155
Dipropan-2-yl 10b-(2-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223066
Dipropan-2-yl 10b-(4-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223071
Dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 15530072
Dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223060
Dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223061
Dipropan-2-yl 10b-(4-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223062
Dipropan-2-yl 10b-(2-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223063
Dipropan-2-yl 10b-(3-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223064
Dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223065
Dipropan-2-yl 10b-(4-iodophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223070

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101223069) is dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cccc(F)c3)c3ccccc3CCN12.
What is the InChIKey of dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is PZULZIUXKFCUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FNO4/c1-23(2)43-35(41)33-34(36(42)44-24(3)4)40-21-20-25-12-5-8-17-30(25)38(40,26-13-11-14-27(39)22-26)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3.
What are the key properties of dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 587.69 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).