2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione

C21H21F2NO4 — CID 162502239

IUPAC2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1
InChIInChI=1S/C21H21F2NO4/c1-4-5-13-6-12(2)17(16(7-13)28-3)18-14(25)8-21(9-15(18)26)10-24(11-21)20(27)19(22)23/h6-7,18-19H,8-11H2,1-3H3
InChIKeyJTQWNPFDEKWSLD-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.48
Rot. Bonds3

About 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione

2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502239) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502239
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1
InChIInChI=1S/C21H21F2NO4/c1-4-5-13-6-12(2)17(16(7-13)28-3)18-14(25)8-21(9-15(18)26)10-24(11-21)20(27)19(22)23/h6-7,18-19H,8-11H2,1-3H3
InChIKeyJTQWNPFDEKWSLD-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione (CID 162502239) is 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1.
What is the InChIKey of 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is JTQWNPFDEKWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-4-5-13-6-12(2)17(16(7-13)28-3)18-14(25)8-21(9-15(18)26)10-24(11-21)20(27)19(22)23/h6-7,18-19H,8-11H2,1-3H3.
What are the key properties of 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 389.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).