1-(5-benzyl-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

C23H17F3N2O — CID 126843825

IUPAC1-(5-benzyl-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
SMILESCC1=NN(Cc2ccccc2)c2c(C(=O)C(F)(F)F)cc3c4c(ccc1c24)CC3
InChIInChI=1S/C23H17F3N2O/c1-13-17-10-9-15-7-8-16-11-18(22(29)23(24,25)26)21(20(17)19(15)16)28(27-13)12-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3
InChIKeyOPAMFCJTDVSYKC-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.43
Rot. Bonds3

About 1-(5-benzyl-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-benzyl-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 126843825) has the molecular formula C23H17F3N2O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-(5-benzyl-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-benzyl-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 CID126843825
Molecular FormulaC23H17F3N2O
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name1-(5-benzyl-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
SMILESCC1=NN(Cc2ccccc2)c2c(C(=O)C(F)(F)F)cc3c4c(ccc1c24)CC3
InChIInChI=1S/C23H17F3N2O/c1-13-17-10-9-15-7-8-16-11-18(22(29)23(24,25)26)21(20(17)19(15)16)28(27-13)12-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3
InChIKeyOPAMFCJTDVSYKC-UHFFFAOYSA-N
XLogP5.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-benzyl-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-benzyl-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-benzyl-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 126843825) is 1-(5-benzyl-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-benzyl-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-benzyl-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 CC1=NN(Cc2ccccc2)c2c(C(=O)C(F)(F)F)cc3c4c(ccc1c24)CC3.
What is the InChIKey of 1-(5-benzyl-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 OPAMFCJTDVSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O/c1-13-17-10-9-15-7-8-16-11-18(22(29)23(24,25)26)21(20(17)19(15)16)28(27-13)12-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3.
What are the key properties of 1-(5-benzyl-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-benzyl-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 394.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-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 126843825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).