3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C25H28FN3O4 — CID 129137518

IUPAC3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C
InChIInChI=1S/C25H28FN3O4/c1-10-9-15(33-13(10)4)23(25(5,6)7)29-20-19(21(30)22(20)31)28-18-14(26)8-11(2)16-12(3)27-24(32)17(16)18/h8-9,12,23,28-29H,1-7H3,(H,27,32)/t12-,23-/m0/s1
InChIKeySQLLIAPGACUUFU-MYODQAERSA-N
MW453.51 g/mol
LogP4.69
Rot. Bonds5

About 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129137518) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID129137518
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C
InChIInChI=1S/C25H28FN3O4/c1-10-9-15(33-13(10)4)23(25(5,6)7)29-20-19(21(30)22(20)31)28-18-14(26)8-11(2)16-12(3)27-24(32)17(16)18/h8-9,12,23,28-29H,1-7H3,(H,27,32)/t12-,23-/m0/s1
InChIKeySQLLIAPGACUUFU-MYODQAERSA-N
XLogP4.69
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 129137518) is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1cc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.
What is the InChIKey of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is SQLLIAPGACUUFU-MYODQAERSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-10-9-15(33-13(10)4)23(25(5,6)7)29-20-19(21(30)22(20)31)28-18-14(26)8-11(2)16-12(3)27-24(32)17(16)18/h8-9,12,23,28-29H,1-7H3,(H,27,32)/t12-,23-/m0/s1.
What are the key properties of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 453.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129137518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).