(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H23F2N3O2 — CID 72925043

About (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72925043) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
• PubChem CID: 72925043
• Molecular Formula: C20H23F2N3O2
• Molecular Weight: 375.42 g/mol
• Exact Mass: 375.18
• IUPAC Name: (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
• SMILES: Cc1noc(C)c1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(F)cc1F)C2
• InChI: InChI=1S/C20H23F2N3O2/c1-12-18(13(2)27-23-12)11-24-8-14-3-5-16(10-24)25(9-14)20(26)17-6-4-15(21)7-19(17)22/h4,6-7,14,16H,3,5,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MZTVPJSRYWKLEZ-GOEBONIOSA-N
• XLogP: 3.31
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?

The IUPAC name of (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72925043) is (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

What is the SMILES notation for (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?

The canonical SMILES for (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1noc(C)c1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(F)cc1F)C2.

What is the InChIKey of (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?

The InChIKey is MZTVPJSRYWKLEZ-GOEBONIOSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12-18(13(2)27-23-12)11-24-8-14-3-5-16(10-24)25(9-14)20(26)17-6-4-15(21)7-19(17)22/h4,6-7,14,16H,3,5,8-11H2,1-2H3/t14-,16+/m0/s1.

What are the key properties of (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?

(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 375.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72925043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).