(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen

C34H42F4N2O2 — CID 144800879

IUPAC(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen
SMILESC=C(/C=C(\OC)C(C)(C)CF)CC(=O)Cc1ccc(-c2cnc3cc(CC4CC(C)C4)c(CC)cc3n2)cc1F.FF.[H][H]
InChIInChI=1S/C34H40F2N2O2.F2.H2/c1-7-24-17-31-30(18-27(24)14-23-10-21(2)11-23)37-19-32(38-31)26-9-8-25(29(36)16-26)15-28(39)12-22(3)13-33(40-6)34(4,5)20-35;1-2;/h8-9,13,16-19,21,23H,3,7,10-12,14-15,20H2,1-2,4-6H3;;1H/b33-13-;;
InChIKeyPSIHJUFRXGPQLQ-QWKVVPRPSA-N
MW586.71 g/mol
LogP9.26
Rot. Bonds12

About (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen

(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen (PubChem CID 144800879) has the molecular formula C34H42F4N2O2 and a molecular weight of 586.71 g/mol. Its IUPAC name is (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen.

Molecular Properties

Compound Name(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen
PubChem CID144800879
Molecular FormulaC34H42F4N2O2
Molecular Weight586.71 g/mol
Exact Mass586.32
IUPAC Name(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen
SMILESC=C(/C=C(\OC)C(C)(C)CF)CC(=O)Cc1ccc(-c2cnc3cc(CC4CC(C)C4)c(CC)cc3n2)cc1F.FF.[H][H]
InChIInChI=1S/C34H40F2N2O2.F2.H2/c1-7-24-17-31-30(18-27(24)14-23-10-21(2)11-23)37-19-32(38-31)26-9-8-25(29(36)16-26)15-28(39)12-22(3)13-33(40-6)34(4,5)20-35;1-2;/h8-9,13,16-19,21,23H,3,7,10-12,14-15,20H2,1-2,4-6H3;;1H/b33-13-;;
InChIKeyPSIHJUFRXGPQLQ-QWKVVPRPSA-N
XLogP9.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen with MolForge

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Related Compounds

methyl 2-[4-(6,7-dimethoxyquinoxalin-2-yl)-2-fluorophenyl]acetate
CID 164853359
(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
CID 144800800
2-[2-fluoro-4-(6-hydroxy-7-methoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 137001513
2-[2-fluoro-4-(6-hydroxy-7-methoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;hydrochloride
CID 137001512
1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one
CID 123807928
3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
CID 123671010
[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate
CID 67803751
3-(3-fluoro-4-methoxyphenyl)-N-hydroxyquinoxaline-6-carboxamide
CID 162733624
ethyl 2-[7-(3-fluoro-4-methoxyphenyl)pyrazolo[4,3-g]quinoxalin-2-yl]acetate
CID 18999825
1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane
CID 144800867
2-[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]ethyl acetate
CID 18999917
methyl 4-(6-ethylpyrazin-2-yl)-2-fluorobenzoate
CID 147521974

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen?
The IUPAC name of (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen (CID 144800879) is (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen.
What is the SMILES notation for (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen?
The canonical SMILES for (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen is C=C(/C=C(\OC)C(C)(C)CF)CC(=O)Cc1ccc(-c2cnc3cc(CC4CC(C)C4)c(CC)cc3n2)cc1F.FF.[H][H].
What is the InChIKey of (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen?
The InChIKey is PSIHJUFRXGPQLQ-QWKVVPRPSA-N. The full InChI is InChI=1S/C34H40F2N2O2.F2.H2/c1-7-24-17-31-30(18-27(24)14-23-10-21(2)11-23)37-19-32(38-31)26-9-8-25(29(36)16-26)15-28(39)12-22(3)13-33(40-6)34(4,5)20-35;1-2;/h8-9,13,16-19,21,23H,3,7,10-12,14-15,20H2,1-2,4-6H3;;1H/b33-13-;;.
What are the key properties of (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen?
(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen has a molecular weight of 586.71 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen is sourced from PubChem (CID 144800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).