N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

C29H35FN2O3 — CID 139492711

IUPACN-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(C)(C)C)CC2)CC1=O
InChIInChI=1S/C29H35FN2O3/c1-18-14-21(20-6-8-22(30)9-7-20)15-19(2)25(18)26-23(33)16-29(17-24(26)34)10-12-32(13-11-29)27(35)31-28(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,31,35)
InChIKeyJYJRXJSDOLEKFM-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.72
Rot. Bonds2

About N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139492711) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139492711
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC NameN-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(C)(C)C)CC2)CC1=O
InChIInChI=1S/C29H35FN2O3/c1-18-14-21(20-6-8-22(30)9-7-20)15-19(2)25(18)26-23(33)16-29(17-24(26)34)10-12-32(13-11-29)27(35)31-28(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,31,35)
InChIKeyJYJRXJSDOLEKFM-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (CID 139492711) is N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(C)(C)C)CC2)CC1=O.
What is the InChIKey of N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is JYJRXJSDOLEKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-18-14-21(20-6-8-22(30)9-7-20)15-19(2)25(18)26-23(33)16-29(17-24(26)34)10-12-32(13-11-29)27(35)31-28(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,31,35).
What are the key properties of N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139492711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).