(10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C23H25F2N3O5S — CID 40977322

About (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 40977322) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 40977322
• Molecular Formula: C23H25F2N3O5S
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.15
• IUPAC Name: (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21
• InChI: InChI=1S/C23H25F2N3O5S/c1-31-20-9-5-7-16-18-14-17(15-6-3-4-8-19(15)32-22(24)25)26-28(18)23(33-21(16)20)10-12-27(13-11-23)34(2,29)30/h3-9,18,22H,10-14H2,1-2H3/t18-/m1/s1
• InChIKey: HGMBNFSQCITSTD-GOSISDBHSA-N
• XLogP: 3.59
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The IUPAC name of (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 40977322) is (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

What is the SMILES notation for (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The canonical SMILES for (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21.

What is the InChIKey of (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The InChIKey is HGMBNFSQCITSTD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-31-20-9-5-7-16-18-14-17(15-6-3-4-8-19(15)32-22(24)25)26-28(18)23(33-21(16)20)10-12-27(13-11-23)34(2,29)30/h3-9,18,22H,10-14H2,1-2H3/t18-/m1/s1.

What are the key properties of (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

(10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 493.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 40977322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).