1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone

C18H15F3N2O — CID 126843823

IUPAC1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone
SMILESCCN1N=C(C)c2ccc3c4c(cc(C(=O)C(F)(F)F)c1c24)CC3
InChIInChI=1S/C18H15F3N2O/c1-3-23-16-13(17(24)18(19,20)21)8-11-5-4-10-6-7-12(9(2)22-23)15(16)14(10)11/h6-8H,3-5H2,1-2H3
InChIKeyMUJCSOIATZKBLX-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.25
Rot. Bonds2

About 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone

1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone (PubChem CID 126843823) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone
PubChem CID126843823
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone
SMILESCCN1N=C(C)c2ccc3c4c(cc(C(=O)C(F)(F)F)c1c24)CC3
InChIInChI=1S/C18H15F3N2O/c1-3-23-16-13(17(24)18(19,20)21)8-11-5-4-10-6-7-12(9(2)22-23)15(16)14(10)11/h6-8H,3-5H2,1-2H3
InChIKeyMUJCSOIATZKBLX-UHFFFAOYSA-N
XLogP4.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone (CID 126843823) is 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone is CCN1N=C(C)c2ccc3c4c(cc(C(=O)C(F)(F)F)c1c24)CC3.
What is the InChIKey of 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is MUJCSOIATZKBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-3-23-16-13(17(24)18(19,20)21)8-11-5-4-10-6-7-12(9(2)22-23)15(16)14(10)11/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone?
1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 332.33 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-7-methyl-5,6-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1,3,6,8(15),9,11(14)-hexaen-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 126843823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).