2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid

C28H24FN3O7 — CID 129150701

IUPAC2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid
SMILESCC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C28H24FN3O7/c1-4-18(20-10-5-13(2)39-20)30-23-24(26(34)25(23)33)31-22-17(29)9-6-14-12-32(27(35)21(14)22)19-11-15(38-3)7-8-16(19)28(36)37/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37)/t18-/m1/s1
InChIKeyXLFZDNGTQNHWOC-GOSISDBHSA-N
MW533.51 g/mol
LogP4.50
Rot. Bonds9

About 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid

2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid (PubChem CID 129150701) has the molecular formula C28H24FN3O7 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid
PubChem CID129150701
Molecular FormulaC28H24FN3O7
Molecular Weight533.51 g/mol
Exact Mass533.16
IUPAC Name2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid
SMILESCC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C28H24FN3O7/c1-4-18(20-10-5-13(2)39-20)30-23-24(26(34)25(23)33)31-22-17(29)9-6-14-12-32(27(35)21(14)22)19-11-15(38-3)7-8-16(19)28(36)37/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37)/t18-/m1/s1
InChIKeyXLFZDNGTQNHWOC-GOSISDBHSA-N
XLogP4.50
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid?
The IUPAC name of 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid (CID 129150701) is 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid is CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid?
The InChIKey is XLFZDNGTQNHWOC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FN3O7/c1-4-18(20-10-5-13(2)39-20)30-23-24(26(34)25(23)33)31-22-17(29)9-6-14-12-32(27(35)21(14)22)19-11-15(38-3)7-8-16(19)28(36)37/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37)/t18-/m1/s1.
What are the key properties of 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid?
2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid has a molecular weight of 533.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 129150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).