(1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C28H19BrF3N3O3 — CID 98230712

About (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98230712) has the molecular formula C28H19BrF3N3O3 and a molecular weight of 582.38 g/mol. Its IUPAC name is (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98230712
• Molecular Formula: C28H19BrF3N3O3
• Molecular Weight: 582.38 g/mol
• Exact Mass: 581.06
• IUPAC Name: (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C28H19BrF3N3O3/c29-17-8-10-19(11-9-17)35-26(37)21-22(27(35)38)24(34-13-12-15-4-1-2-7-20(15)23(21)34)25(36)33-18-6-3-5-16(14-18)28(30,31)32/h1-14,21-24H,(H,33,36)/t21-,22+,23-,24-/m0/s1
• InChIKey: XJLVLMXNMVHSMV-KIHHCIJBSA-N
• XLogP: 5.62
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98230712) is (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is XJLVLMXNMVHSMV-KIHHCIJBSA-N. The full InChI is InChI=1S/C28H19BrF3N3O3/c29-17-8-10-19(11-9-17)35-26(37)21-22(27(35)38)24(34-13-12-15-4-1-2-7-20(15)23(21)34)25(36)33-18-6-3-5-16(14-18)28(30,31)32/h1-14,21-24H,(H,33,36)/t21-,22+,23-,24-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 582.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 98230712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).