(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane

C109H127F3N6O18 — CID 158282563

IUPAC(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane
SMILESC.CC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)C(=O)N([C@H]1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)CN(C1CCC(=O)CC1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O.CC(C)(C)c1cccc2c1CN(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/3C18H20FNO3.3C18H21NO3.CH4/c1-18(2,3)13-8-12-10(6-14(13)19)9-20(17(12)23)15-5-4-11(21)7-16(15)22;2*1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22;1-18(2,3)12-4-6-14-11(8-12)10-19(17(14)22)15-7-5-13(20)9-16(15)21;1-18(2,3)12-5-4-11-10-19(17(22)14(11)8-12)15-7-6-13(20)9-16(15)21;1-18(2,3)14-6-4-5-12-13(14)10-19(17(12)22)15-8-7-11(20)9-16(15)21;/h3*6,8,15H,4-5,7,9H2,1-3H3;4,6,8,15H,5,7,9-10H2,1-3H3;4-5,8,15H,6-7,9-10H2,1-3H3;4-6,15H,7-10H2,1-3H3;1H4/t;15-;;15-;;;/m.0.0.../s1
InChIKeyGKJRSTVTLPIZDQ-VEMJFJRASA-N
MW1866.23 g/mol
LogP16.84
Rot. Bonds6

About (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane

(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane (PubChem CID 158282563) has the molecular formula C109H127F3N6O18 and a molecular weight of 1866.23 g/mol. Its IUPAC name is (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane.

Molecular Properties

Compound Name(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane
PubChem CID158282563
Molecular FormulaC109H127F3N6O18
Molecular Weight1866.23 g/mol
Exact Mass1864.92
IUPAC Name(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane
SMILESC.CC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)C(=O)N([C@H]1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)CN(C1CCC(=O)CC1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O.CC(C)(C)c1cccc2c1CN(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/3C18H20FNO3.3C18H21NO3.CH4/c1-18(2,3)13-8-12-10(6-14(13)19)9-20(17(12)23)15-5-4-11(21)7-16(15)22;2*1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22;1-18(2,3)12-4-6-14-11(8-12)10-19(17(14)22)15-7-5-13(20)9-16(15)21;1-18(2,3)12-5-4-11-10-19(17(22)14(11)8-12)15-7-6-13(20)9-16(15)21;1-18(2,3)14-6-4-5-12-13(14)10-19(17(12)22)15-8-7-11(20)9-16(15)21;/h3*6,8,15H,4-5,7,9H2,1-3H3;4,6,8,15H,5,7,9-10H2,1-3H3;4-5,8,15H,6-7,9-10H2,1-3H3;4-6,15H,7-10H2,1-3H3;1H4/t;15-;;15-;;;/m.0.0.../s1
InChIKeyGKJRSTVTLPIZDQ-VEMJFJRASA-N
XLogP16.84
TPSA326.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001866.23
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane with MolForge

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Launch Full Analysis

Related Compounds

4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
CID 158282568
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
4-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;7-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
CID 165070721
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157081595
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
CID 161390148
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 159944577
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane?
The IUPAC name of (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane (CID 158282563) is (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane.
What is the SMILES notation for (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane?
The canonical SMILES for (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane is C.CC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)C(=O)N([C@H]1CCC(=O)CC1=O)C2.CC(C)(C)c1cc2c(cc1F)CN(C1CCC(=O)CC1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2.CC(C)(C)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O.CC(C)(C)c1cccc2c1CN(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane?
The InChIKey is GKJRSTVTLPIZDQ-VEMJFJRASA-N. The full InChI is InChI=1S/3C18H20FNO3.3C18H21NO3.CH4/c1-18(2,3)13-8-12-10(6-14(13)19)9-20(17(12)23)15-5-4-11(21)7-16(15)22;2*1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22;1-18(2,3)12-4-6-14-11(8-12)10-19(17(14)22)15-7-5-13(20)9-16(15)21;1-18(2,3)12-5-4-11-10-19(17(22)14(11)8-12)15-7-6-13(20)9-16(15)21;1-18(2,3)14-6-4-5-12-13(14)10-19(17(12)22)15-8-7-11(20)9-16(15)21;/h3*6,8,15H,4-5,7,9H2,1-3H3;4,6,8,15H,5,7,9-10H2,1-3H3;4-5,8,15H,6-7,9-10H2,1-3H3;4-6,15H,7-10H2,1-3H3;1H4/t;15-;;15-;;;/m.0.0.../s1.
What are the key properties of (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane?
(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane has a molecular weight of 1866.23 g/mol, XLogP of 16.84, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane is sourced from PubChem (CID 158282563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).