N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C22H19F4N3O3 — CID 145052149

IUPACN-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCCNC(=O)c1c(O)c2cc(F)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3C
InChIInChI=1S/C22H19F4N3O3/c1-3-27-20(31)17-19(30)14-8-13(23)9-15-18(14)29(21(17)32)10-16(28(15)2)11-4-6-12(7-5-11)22(24,25)26/h4-9,16,30H,3,10H2,1-2H3,(H,27,31)
InChIKeyOFLHMQGVFKANCY-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.81
Rot. Bonds3

About N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 145052149) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID145052149
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC NameN-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCCNC(=O)c1c(O)c2cc(F)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3C
InChIInChI=1S/C22H19F4N3O3/c1-3-27-20(31)17-19(30)14-8-13(23)9-15-18(14)29(21(17)32)10-16(28(15)2)11-4-6-12(7-5-11)22(24,25)26/h4-9,16,30H,3,10H2,1-2H3,(H,27,31)
InChIKeyOFLHMQGVFKANCY-UHFFFAOYSA-N
XLogP3.81
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 145052149) is N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is CCNC(=O)c1c(O)c2cc(F)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3C.
What is the InChIKey of N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is OFLHMQGVFKANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-3-27-20(31)17-19(30)14-8-13(23)9-15-18(14)29(21(17)32)10-16(28(15)2)11-4-6-12(7-5-11)22(24,25)26/h4-9,16,30H,3,10H2,1-2H3,(H,27,31).
What are the key properties of N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 145052149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).