16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H18F3N5O3 — CID 3825248

About 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 3825248) has the molecular formula C28H18F3N5O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 3825248
• Molecular Formula: C28H18F3N5O3
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.14
• IUPAC Name: 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: O=C1C2C(C(=O)N1c1cccc(C(F)(F)F)c1)C(C(=O)n1nnc3ccccc31)N1c3ccccc3C=CC21
• InChI: InChI=1S/C28H18F3N5O3/c29-28(30,31)16-7-5-8-17(14-16)34-25(37)22-21-13-12-15-6-1-3-10-19(15)35(21)24(23(22)26(34)38)27(39)36-20-11-4-2-9-18(20)32-33-36/h1-14,21-24H
• InChIKey: DALKPDWSIKEYEL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 3825248) is 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C1C2C(C(=O)N1c1cccc(C(F)(F)F)c1)C(C(=O)n1nnc3ccccc31)N1c3ccccc3C=CC21.

What is the InChIKey of 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is DALKPDWSIKEYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O3/c29-28(30,31)16-7-5-8-17(14-16)34-25(37)22-21-13-12-15-6-1-3-10-19(15)35(21)24(23(22)26(34)38)27(39)36-20-11-4-2-9-18(20)32-33-36/h1-14,21-24H.

What are the key properties of 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 529.48 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 3825248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).