8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C29H39FN2O — CID 90789786

IUPAC8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC1=CC=C(C(C(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)CC1
InChIInChI=1S/C29H39FN2O/c1-19(2)26(22-9-7-20(3)8-10-22)32-27(33)25(21-11-13-24(30)14-12-21)31-29(32)17-15-23(16-18-29)28(4,5)6/h7,9,11-14,19,23,26H,8,10,15-18H2,1-6H3
InChIKeyRERTZHMALUONRP-UHFFFAOYSA-N
MW450.64 g/mol
LogP7.08
Rot. Bonds4

About 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 90789786) has the molecular formula C29H39FN2O and a molecular weight of 450.64 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID90789786
Molecular FormulaC29H39FN2O
Molecular Weight450.64 g/mol
Exact Mass450.30
IUPAC Name8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC1=CC=C(C(C(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)CC1
InChIInChI=1S/C29H39FN2O/c1-19(2)26(22-9-7-20(3)8-10-22)32-27(33)25(21-11-13-24(30)14-12-21)31-29(32)17-15-23(16-18-29)28(4,5)6/h7,9,11-14,19,23,26H,8,10,15-18H2,1-6H3
InChIKeyRERTZHMALUONRP-UHFFFAOYSA-N
XLogP7.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-Tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one
CID 22428591
5-[(4-Tert-butylphenyl)methyl]-3-[(2-fluorophenyl)methyl]imidazole-2,4-dione
CID 145921660
4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 24994912
4-(2-Fluorophenyl)-2,5,8-triazatricyclo[7.5.0.02,6]tetradeca-4,6,8,11,13-pentaen-3-one
CID 57311158
8-Tert-butyl-4-[(4-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 58352926
4-Benzyl-8-tert-butyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 58353257
CID 58353423
CID 58353423
8-Tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one
CID 58353451
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride
CID 58353655
Methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxylate
CID 68244452
2-[5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 68305261
3-[[4-[1-[8-Tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
CID 70900311

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 90789786) is 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is CC1=CC=C(C(C(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)CC1.
What is the InChIKey of 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is RERTZHMALUONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O/c1-19(2)26(22-9-7-20(3)8-10-22)32-27(33)25(21-11-13-24(30)14-12-21)31-29(32)17-15-23(16-18-29)28(4,5)6/h7,9,11-14,19,23,26H,8,10,15-18H2,1-6H3.
What are the key properties of 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 450.64 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(4-fluorophenyl)-4-[2-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 90789786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).