10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

C25H19F3N4O5 — CID 46904336

IUPAC10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N4O3.C2HF3O2/c1-30-15-9-10-18-17(13-15)23(29)27-20-16(8-5-11-24-20)22(28)26-19(21(27)25-18)12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-11,13,19H,12H2,1H3,(H,26,28);(H,6,7)
InChIKeyFRLILZYIBUEJBH-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.45
Rot. Bonds3

About 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (PubChem CID 46904336) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
PubChem CID46904336
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N4O3.C2HF3O2/c1-30-15-9-10-18-17(13-15)23(29)27-20-16(8-5-11-24-20)22(28)26-19(21(27)25-18)12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-11,13,19H,12H2,1H3,(H,26,28);(H,6,7)
InChIKeyFRLILZYIBUEJBH-UHFFFAOYSA-N
XLogP3.45
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
CID 46904424
10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
CID 46904342
10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
CID 46904442
15-methyl-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione
CID 46904447
3-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,5-a]benzimidazol-1-one
CID 121471696
5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 121471746
19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione
CID 46904487
3-methoxybenzoic acid;quinoline
CID 67785482
anisole;2,2,2-trifluoroacetic acid
CID 66633105
3-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 23872051
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
6-methoxy-3-phenyl-2-propylquinazolin-4-one
CID 154639055

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (CID 46904336) is 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is COc1ccc2nc3n(c(=O)c2c1)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FRLILZYIBUEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3.C2HF3O2/c1-30-15-9-10-18-17(13-15)23(29)27-20-16(8-5-11-24-20)22(28)26-19(21(27)25-18)12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-11,13,19H,12H2,1H3,(H,26,28);(H,6,7).
What are the key properties of 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid has a molecular weight of 512.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).