1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

C23H23F2N3O3 — CID 41035055

About 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 41035055) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
• PubChem CID: 41035055
• Molecular Formula: C23H23F2N3O3
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.17
• IUPAC Name: 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
• SMILES: CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12
• InChI: InChI=1S/C23H23F2N3O3/c1-15(29)27-12-10-23(11-13-27)28-20(18-4-2-3-5-21(18)31-23)14-19(26-28)16-6-8-17(9-7-16)30-22(24)25/h2-9,20,22H,10-14H2,1H3/t20-/m1/s1
• InChIKey: COBSXMXPDMLDSL-HXUWFJFHSA-N
• XLogP: 4.17
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The IUPAC name of 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 41035055) is 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

What is the SMILES notation for 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The canonical SMILES for 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12.

What is the InChIKey of 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The InChIKey is COBSXMXPDMLDSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-15(29)27-12-10-23(11-13-27)28-20(18-4-2-3-5-21(18)31-23)14-19(26-28)16-6-8-17(9-7-16)30-22(24)25/h2-9,20,22H,10-14H2,1H3/t20-/m1/s1.

What are the key properties of 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 427.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 41035055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).