3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

C24H19F3N4O2 — CID 135950114

IUPAC3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccc(C(F)(F)F)cc1)=N3
InChIInChI=1S/C24H19F3N4O2/c1-30(2)10-11-31-22(32)16-5-3-4-15-19(16)17(23(31)33)12-18-20(15)29-21(28-18)13-6-8-14(9-7-13)24(25,26)27/h3-9,12,33H,10-11H2,1-2H3
InChIKeySOQSTTCKPJHFPK-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.87
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (PubChem CID 135950114) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
PubChem CID135950114
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccc(C(F)(F)F)cc1)=N3
InChIInChI=1S/C24H19F3N4O2/c1-30(2)10-11-31-22(32)16-5-3-4-15-19(16)17(23(31)33)12-18-20(15)29-21(28-18)13-6-8-14(9-7-13)24(25,26)27/h3-9,12,33H,10-11H2,1-2H3
InChIKeySOQSTTCKPJHFPK-UHFFFAOYSA-N
XLogP3.87
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (CID 135950114) is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is CN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccc(C(F)(F)F)cc1)=N3.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The InChIKey is SOQSTTCKPJHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-30(2)10-11-31-22(32)16-5-3-4-15-19(16)17(23(31)33)12-18-20(15)29-21(28-18)13-6-8-14(9-7-13)24(25,26)27/h3-9,12,33H,10-11H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one has a molecular weight of 452.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is sourced from PubChem (CID 135950114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).