3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C26H24ClFN4O5 — CID 88545412

About 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 88545412) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione
• PubChem CID: 88545412
• Molecular Formula: C26H24ClFN4O5
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.14
• IUPAC Name: 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione
• SMILES: COc1c(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)cccc1C(=O)N1CCC2(CCNC2=O)CC1
• InChI: InChI=1S/C26H24ClFN4O5/c1-37-23-14(24(35)32-12-9-26(10-13-32)8-11-29-25(26)36)4-2-7-17(23)31-20-19(21(33)22(20)34)30-16-6-3-5-15(28)18(16)27/h2-7,30-31H,8-13H2,1H3,(H,29,36)
• InChIKey: FURSJCJRFYZFSC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 88545412) is 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione is COc1c(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)cccc1C(=O)N1CCC2(CCNC2=O)CC1.

What is the InChIKey of 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione?

The InChIKey is FURSJCJRFYZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-37-23-14(24(35)32-12-9-26(10-13-32)8-11-29-25(26)36)4-2-7-17(23)31-20-19(21(33)22(20)34)30-16-6-3-5-15(28)18(16)27/h2-7,30-31H,8-13H2,1H3,(H,29,36).

What are the key properties of 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione?

3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 526.95 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88545412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).