(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C24H24N4O4 — CID 11958400

IUPAC(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O
InChIInChI=1S/C24H24N4O4/c1-15(2)23(31)28-14-24(13-20(28)21(25)29)12-19(27-32-24)17-9-6-10-18(11-17)26-22(30)16-7-4-3-5-8-16/h3-11,20H,1,12-14H2,2H3,(H2,25,29)(H,26,30)/t20-,24?/m1/s1
InChIKeyHSLWTNAEZZMYNE-CGHJUBPDSA-N
MW432.48 g/mol
LogP2.46
Rot. Bonds5

About (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958400) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958400
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O
InChIInChI=1S/C24H24N4O4/c1-15(2)23(31)28-14-24(13-20(28)21(25)29)12-19(27-32-24)17-9-6-10-18(11-17)26-22(30)16-7-4-3-5-8-16/h3-11,20H,1,12-14H2,2H3,(H2,25,29)(H,26,30)/t20-,24?/m1/s1
InChIKeyHSLWTNAEZZMYNE-CGHJUBPDSA-N
XLogP2.46
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958400) is (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O.
What is the InChIKey of (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is HSLWTNAEZZMYNE-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15(2)23(31)28-14-24(13-20(28)21(25)29)12-19(27-32-24)17-9-6-10-18(11-17)26-22(30)16-7-4-3-5-8-16/h3-11,20H,1,12-14H2,2H3,(H2,25,29)(H,26,30)/t20-,24?/m1/s1.
What are the key properties of (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(3-benzamidophenyl)-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).