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

C28H37FN2O — CID 90981877

IUPAC8-tert-butyl-2-(4-fluorophenyl)-4-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCCC(C1=CC=C(C)CC1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H37FN2O/c1-6-24(20-9-7-19(2)8-10-20)31-26(32)25(21-11-13-23(29)14-12-21)30-28(31)17-15-22(16-18-28)27(3,4)5/h7,9,11-14,22,24H,6,8,10,15-18H2,1-5H3
InChIKeyNNCMLYJLGHGSJK-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.83
Rot. Bonds4

About 8-tert-butyl-2-(4-fluorophenyl)-4-[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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 90981877) has the molecular formula C28H37FN2O and a molecular weight of 436.62 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-fluorophenyl)-4-[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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID90981877
Molecular FormulaC28H37FN2O
Molecular Weight436.62 g/mol
Exact Mass436.29
IUPAC Name8-tert-butyl-2-(4-fluorophenyl)-4-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCCC(C1=CC=C(C)CC1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H37FN2O/c1-6-24(20-9-7-19(2)8-10-20)31-26(32)25(21-11-13-23(29)14-12-21)30-28(31)17-15-22(16-18-28)27(3,4)5/h7,9,11-14,22,24H,6,8,10,15-18H2,1-5H3
InChIKeyNNCMLYJLGHGSJK-UHFFFAOYSA-N
XLogP6.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.83
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-[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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 90981877) is 8-tert-butyl-2-(4-fluorophenyl)-4-[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-[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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is CCC(C1=CC=C(C)CC1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 8-tert-butyl-2-(4-fluorophenyl)-4-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is NNCMLYJLGHGSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O/c1-6-24(20-9-7-19(2)8-10-20)31-26(32)25(21-11-13-23(29)14-12-21)30-28(31)17-15-22(16-18-28)27(3,4)5/h7,9,11-14,22,24H,6,8,10,15-18H2,1-5H3.
What are the key properties of 8-tert-butyl-2-(4-fluorophenyl)-4-[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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 436.62 g/mol, XLogP of 6.83, 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-[1-(4-methylcyclohexa-1,3-dien-1-yl)propyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 90981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).