2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione

C34H18F3N5O4 — CID 11606933

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nc(N2C(=O)c3ccccc3C2=O)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C34H18F3N5O4/c35-34(36,37)24-12-6-1-7-18(24)17-40-16-15-23-26(40)14-13-25-27(23)28(41-29(43)19-8-2-3-9-20(19)30(41)44)39-33(38-25)42-31(45)21-10-4-5-11-22(21)32(42)46/h1-16H,17H2
InChIKeyVOZLNWAJRDDJMO-UHFFFAOYSA-N
MW617.54 g/mol
LogP6.25
Rot. Bonds4

About 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione

2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione (PubChem CID 11606933) has the molecular formula C34H18F3N5O4 and a molecular weight of 617.54 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione
PubChem CID11606933
Molecular FormulaC34H18F3N5O4
Molecular Weight617.54 g/mol
Exact Mass617.13
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nc(N2C(=O)c3ccccc3C2=O)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C34H18F3N5O4/c35-34(36,37)24-12-6-1-7-18(24)17-40-16-15-23-26(40)14-13-25-27(23)28(41-29(43)19-8-2-3-9-20(19)30(41)44)39-33(38-25)42-31(45)21-10-4-5-11-22(21)32(42)46/h1-16H,17H2
InChIKeyVOZLNWAJRDDJMO-UHFFFAOYSA-N
XLogP6.25
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-N-[3-(diacetylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]acetamide
CID 11526540
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
1-(4-(4-(benzamido)-1H-pyrrolo[3,2-c]pyridin-1-yl)phenyl)-3-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 53361439
4-(1,3-Diaminopyrrolo[3,2-f]quinazoline-7-carbonyl)benzonitrile
CID 156105848
N-[1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
CID 53377313
1-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]indole-4-carboxamide
CID 68388396
1-(2-aminopyrimidin-4-yl)-N-[(2-fluorophenyl)methyl]indole-4-carboxamide
CID 68388468
2-[[3-(2-Aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione
CID 122184058
(3E)-3-[[1-methyl-5-[(4-phenylpyrimidin-2-yl)amino]indol-3-yl]methylidene]-1H-indol-2-one
CID 127045076
(3E)-3-[[5-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one
CID 127045239
(3E)-3-[[1-methyl-5-[[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]indol-3-yl]methylidene]-1H-indol-2-one
CID 127045240
1-(2-aminopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]indole-4-carboxamide
CID 68388411

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione (CID 11606933) is 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nc(N2C(=O)c3ccccc3C2=O)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione?
The InChIKey is VOZLNWAJRDDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F3N5O4/c35-34(36,37)24-12-6-1-7-18(24)17-40-16-15-23-26(40)14-13-25-27(23)28(41-29(43)19-8-2-3-9-20(19)30(41)44)39-33(38-25)42-31(45)21-10-4-5-11-22(21)32(42)46/h1-16H,17H2.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione?
2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione has a molecular weight of 617.54 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 11606933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).