(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H13BrF5N3O — CID 168862523

IUPAC(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1ccnc(F)c1C2
InChIInChI=1S/C18H13BrF5N3O/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m1/s1
InChIKeyIJEANDCPKDVWLN-GLEZIHRCSA-N
MW462.22 g/mol
LogP5.43
Rot. Bonds1

About (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862523) has the molecular formula C18H13BrF5N3O and a molecular weight of 462.22 g/mol. Its IUPAC name is (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862523
Molecular FormulaC18H13BrF5N3O
Molecular Weight462.22 g/mol
Exact Mass461.02
IUPAC Name(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1ccnc(F)c1C2
InChIInChI=1S/C18H13BrF5N3O/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m1/s1
InChIKeyIJEANDCPKDVWLN-GLEZIHRCSA-N
XLogP5.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.22
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862523) is (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1ccnc(F)c1C2.
What is the InChIKey of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is IJEANDCPKDVWLN-GLEZIHRCSA-N. The full InChI is InChI=1S/C18H13BrF5N3O/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m1/s1.
What are the key properties of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 462.22 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).