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

C22H24FNO4 — CID 162502222

IUPAC2-(2-fluoropropanoyl)-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(C)F)C3)c(OC)c1
InChIInChI=1S/C22H24FNO4/c1-5-6-15-7-13(2)19(18(8-15)28-4)20-16(25)9-22(10-17(20)26)11-24(12-22)21(27)14(3)23/h7-8,14,20H,9-12H2,1-4H3
InChIKeyPAOMTCILYLTRLB-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.58
Rot. Bonds3

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

2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502222) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502222
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-(2-fluoropropanoyl)-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(C)F)C3)c(OC)c1
InChIInChI=1S/C22H24FNO4/c1-5-6-15-7-13(2)19(18(8-15)28-4)20-16(25)9-22(10-17(20)26)11-24(12-22)21(27)14(3)23/h7-8,14,20H,9-12H2,1-4H3
InChIKeyPAOMTCILYLTRLB-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.58
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-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione (CID 162502222) is 2-(2-fluoropropanoyl)-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-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 2-(2-fluoropropanoyl)-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(C)F)C3)c(OC)c1.
What is the InChIKey of 2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is PAOMTCILYLTRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-5-6-15-7-13(2)19(18(8-15)28-4)20-16(25)9-22(10-17(20)26)11-24(12-22)21(27)14(3)23/h7-8,14,20H,9-12H2,1-4H3.
What are the key properties of 2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 385.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).