3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C22H17ClFN3O5 — CID 88545396

IUPAC3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccc(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)c1O)N1CC2(COC2)C1
InChIInChI=1S/C22H17ClFN3O5/c23-15-12(24)4-2-5-13(15)25-16-17(20(30)19(16)29)26-14-6-1-3-11(18(14)28)21(31)27-7-22(8-27)9-32-10-22/h1-6,25-26,28H,7-10H2
InChIKeyLPQSBCISANMMNK-UHFFFAOYSA-N
MW457.85 g/mol
LogP2.74
Rot. Bonds5

About 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 88545396) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID88545396
Molecular FormulaC22H17ClFN3O5
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC Name3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccc(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)c1O)N1CC2(COC2)C1
InChIInChI=1S/C22H17ClFN3O5/c23-15-12(24)4-2-5-13(15)25-16-17(20(30)19(16)29)26-14-6-1-3-11(18(14)28)21(31)27-7-22(8-27)9-32-10-22/h1-6,25-26,28H,7-10H2
InChIKeyLPQSBCISANMMNK-UHFFFAOYSA-N
XLogP2.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 88545396) is 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione is O=C(c1cccc(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)c1O)N1CC2(COC2)C1.
What is the InChIKey of 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is LPQSBCISANMMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c23-15-12(24)4-2-5-13(15)25-16-17(20(30)19(16)29)26-14-6-1-3-11(18(14)28)21(31)27-7-22(8-27)9-32-10-22/h1-6,25-26,28H,7-10H2.
What are the key properties of 3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 457.85 g/mol, XLogP of 2.74, 5 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-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).