(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H27FN2O3 — CID 28768179

About (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 28768179) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

• Compound Name: (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
• PubChem CID: 28768179
• Molecular Formula: C24H27FN2O3
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.20
• IUPAC Name: (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
• SMILES: COc1cc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)ccc1F
• InChI: InChI=1S/C24H27FN2O3/c1-29-21-7-4-3-6-17(21)14-26-15-18-13-20(16-8-9-19(25)22(12-16)30-2)27-11-5-10-24(18,27)23(26)28/h3-4,6-9,12,18,20H,5,10-11,13-15H2,1-2H3/t18-,20-,24-/m0/s1
• InChIKey: PIBJGTDDZKGXKY-WXVUKLJWSA-N
• XLogP: 3.78
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The IUPAC name of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 28768179) is (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

What is the SMILES notation for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The canonical SMILES for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)ccc1F.

What is the InChIKey of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The InChIKey is PIBJGTDDZKGXKY-WXVUKLJWSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-29-21-7-4-3-6-17(21)14-26-15-18-13-20(16-8-9-19(25)22(12-16)30-2)27-11-5-10-24(18,27)23(26)28/h3-4,6-9,12,18,20H,5,10-11,13-15H2,1-2H3/t18-,20-,24-/m0/s1.

What are the key properties of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 410.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 28768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).