6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C28H25ClF4N4O4 — CID 58946960

IUPAC6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1NC2(CC2)C(=O)N1c1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H25ClF4N4O4/c29-21-12-22(37-25(39)27(9-10-27)34-26(37)40)17(11-23(21)41-28(31,32)33)3-8-24(38)36-19-6-7-20(36)15-35(14-19)13-16-1-4-18(30)5-2-16/h1-5,8,11-12,19-20H,6-7,9-10,13-15H2,(H,34,40)/b8-3+
InChIKeyWLHALLKXPAGJAL-FPYGCLRLSA-N
MW592.98 g/mol
LogP4.86
Rot. Bonds6

About 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 58946960) has the molecular formula C28H25ClF4N4O4 and a molecular weight of 592.98 g/mol. Its IUPAC name is 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID58946960
Molecular FormulaC28H25ClF4N4O4
Molecular Weight592.98 g/mol
Exact Mass592.15
IUPAC Name6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1NC2(CC2)C(=O)N1c1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H25ClF4N4O4/c29-21-12-22(37-25(39)27(9-10-27)34-26(37)40)17(11-23(21)41-28(31,32)33)3-8-24(38)36-19-6-7-20(36)15-35(14-19)13-16-1-4-18(30)5-2-16/h1-5,8,11-12,19-20H,6-7,9-10,13-15H2,(H,34,40)/b8-3+
InChIKeyWLHALLKXPAGJAL-FPYGCLRLSA-N
XLogP4.86
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 58946960) is 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1NC2(CC2)C(=O)N1c1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is WLHALLKXPAGJAL-FPYGCLRLSA-N. The full InChI is InChI=1S/C28H25ClF4N4O4/c29-21-12-22(37-25(39)27(9-10-27)34-26(37)40)17(11-23(21)41-28(31,32)33)3-8-24(38)36-19-6-7-20(36)15-35(14-19)13-16-1-4-18(30)5-2-16/h1-5,8,11-12,19-20H,6-7,9-10,13-15H2,(H,34,40)/b8-3+.
What are the key properties of 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 592.98 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 58946960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).