cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate

C24H20FN3O4S — CID 129110715

IUPACcyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate
SMILESCc1cc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(=O)OC4CC4)c(F)c3)C2=S)ccc1C#N
InChIInChI=1S/C24H20FN3O4S/c1-14-10-16(3-2-15(14)12-26)27-22(30)24(8-9-31-13-24)28(23(27)33)17-4-7-19(20(25)11-17)21(29)32-18-5-6-18/h2-4,7,10-11,18H,5-6,8-9,13H2,1H3/t24-/m1/s1
InChIKeyBIWDLWGXRSWSAG-XMMPIXPASA-N
MW465.51 g/mol
LogP3.62
Rot. Bonds4

About cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate

cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate (PubChem CID 129110715) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namecyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate
PubChem CID129110715
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Namecyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate
SMILESCc1cc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(=O)OC4CC4)c(F)c3)C2=S)ccc1C#N
InChIInChI=1S/C24H20FN3O4S/c1-14-10-16(3-2-15(14)12-26)27-22(30)24(8-9-31-13-24)28(23(27)33)17-4-7-19(20(25)11-17)21(29)32-18-5-6-18/h2-4,7,10-11,18H,5-6,8-9,13H2,1H3/t24-/m1/s1
InChIKeyBIWDLWGXRSWSAG-XMMPIXPASA-N
XLogP3.62
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate?
The IUPAC name of cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate (CID 129110715) is cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate.
What is the SMILES notation for cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate?
The canonical SMILES for cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate is Cc1cc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(=O)OC4CC4)c(F)c3)C2=S)ccc1C#N.
What is the InChIKey of cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate?
The InChIKey is BIWDLWGXRSWSAG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-14-10-16(3-2-15(14)12-26)27-22(30)24(8-9-31-13-24)28(23(27)33)17-4-7-19(20(25)11-17)21(29)32-18-5-6-18/h2-4,7,10-11,18H,5-6,8-9,13H2,1H3/t24-/m1/s1.
What are the key properties of cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate?
cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate has a molecular weight of 465.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-[(5R)-3-(4-cyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 129110715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).