4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one

C23H23ClFN3O2 — CID 145315233

IUPAC4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
SMILESC=C1C(=C)C(NC(c2ccc(C)o2)C(C)(C)F)=C1Nc1ccc(Cl)c2c1C(=O)NC2
InChIInChI=1S/C23H23ClFN3O2/c1-11-6-9-17(30-11)21(23(4,5)25)28-20-13(3)12(2)19(20)27-16-8-7-15(24)14-10-26-22(29)18(14)16/h6-9,21,27-28H,2-3,10H2,1,4-5H3,(H,26,29)
InChIKeyNGVQISVQGZOPGP-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.31
Rot. Bonds6

About 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one

4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 145315233) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID145315233
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
SMILESC=C1C(=C)C(NC(c2ccc(C)o2)C(C)(C)F)=C1Nc1ccc(Cl)c2c1C(=O)NC2
InChIInChI=1S/C23H23ClFN3O2/c1-11-6-9-17(30-11)21(23(4,5)25)28-20-13(3)12(2)19(20)27-16-8-7-15(24)14-10-26-22(29)18(14)16/h6-9,21,27-28H,2-3,10H2,1,4-5H3,(H,26,29)
InChIKeyNGVQISVQGZOPGP-UHFFFAOYSA-N
XLogP5.31
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129150674
4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
CID 145315227
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 129137553
3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129155129
3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 166939716
carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 159357721
2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile
CID 134531633
3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129155146
3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129157756
cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
CID 129155041
2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid
CID 129155036
3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129157562

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one (CID 145315233) is 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one is C=C1C(=C)C(NC(c2ccc(C)o2)C(C)(C)F)=C1Nc1ccc(Cl)c2c1C(=O)NC2.
What is the InChIKey of 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is NGVQISVQGZOPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-11-6-9-17(30-11)21(23(4,5)25)28-20-13(3)12(2)19(20)27-16-8-7-15(24)14-10-26-22(29)18(14)16/h6-9,21,27-28H,2-3,10H2,1,4-5H3,(H,26,29).
What are the key properties of 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?
4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 427.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[2-[[2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 145315233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).