N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

C19H17BrFN3O — CID 53140428

About N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 53140428) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
• PubChem CID: 53140428
• Molecular Formula: C19H17BrFN3O
• Molecular Weight: 402.27 g/mol
• Exact Mass: 401.05
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
• SMILES: Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccc(Br)cc1F)CC2
• InChI: InChI=1S/C19H17BrFN3O/c1-23-10-13-7-8-24(11-12-3-2-4-17(23)18(12)13)19(25)22-16-6-5-14(20)9-15(16)21/h2-6,9-10H,7-8,11H2,1H3,(H,22,25)
• InChIKey: QJLABBVIGZJVRN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.27
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (CID 53140428) is N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccc(Br)cc1F)CC2.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?

The InChIKey is QJLABBVIGZJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-23-10-13-7-8-24(11-12-3-2-4-17(23)18(12)13)19(25)22-16-6-5-14(20)9-15(16)21/h2-6,9-10H,7-8,11H2,1H3,(H,22,25).

What are the key properties of N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?

N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 402.27 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 53140428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).