(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H22F3N3O2 — CID 40533537

About (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 40533537) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 40533537
• Molecular Formula: C24H22F3N3O2
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.17
• IUPAC Name: (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1
• InChI: InChI=1S/C24H22F3N3O2/c25-24(26,27)32-20-6-4-17(5-7-20)21-8-9-22-18-11-16(13-30(22)23(21)31)12-29(14-18)15-19-3-1-2-10-28-19/h1-10,16,18H,11-15H2/t16-,18+/m0/s1
• InChIKey: SFDZBDIBPZPWTR-FUHWJXTLSA-N
• XLogP: 4.43
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 40533537) is (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1.

What is the InChIKey of (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is SFDZBDIBPZPWTR-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)32-20-6-4-17(5-7-20)21-8-9-22-18-11-16(13-30(22)23(21)31)12-29(14-18)15-19-3-1-2-10-28-19/h1-10,16,18H,11-15H2/t16-,18+/m0/s1.

What are the key properties of (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 441.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 40533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).