3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

C27H27FN2O4 — CID 162502218

IUPAC3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C#N)C2
InChIInChI=1S/C27H27FN2O4/c1-16-9-18(17-5-7-19(28)8-6-17)10-22(34-4)23(16)24-20(31)11-27(12-21(24)32)14-30(15-27)25(33)26(2,3)13-29/h5-10,24H,11-12,14-15H2,1-4H3
InChIKeyBEWNBXLKMDBQPF-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.20
Rot. Bonds4

About 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 162502218) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID162502218
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C#N)C2
InChIInChI=1S/C27H27FN2O4/c1-16-9-18(17-5-7-19(28)8-6-17)10-22(34-4)23(16)24-20(31)11-27(12-21(24)32)14-30(15-27)25(33)26(2,3)13-29/h5-10,24H,11-12,14-15H2,1-4H3
InChIKeyBEWNBXLKMDBQPF-UHFFFAOYSA-N
XLogP4.20
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-[(2E)-2-methoxyiminopropanoyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502227
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502260
3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502224
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492716
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310
3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 170124513
6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
CID 162502373
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 155576352
3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592177

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 162502218) is 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is COc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C#N)C2.
What is the InChIKey of 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is BEWNBXLKMDBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16-9-18(17-5-7-19(28)8-6-17)10-22(34-4)23(16)24-20(31)11-27(12-21(24)32)14-30(15-27)25(33)26(2,3)13-29/h5-10,24H,11-12,14-15H2,1-4H3.
What are the key properties of 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 462.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 162502218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).