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

C31H31F2N3O2 — CID 41021129

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

(10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 41021129) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 41021129
• Molecular Formula: C31H31F2N3O2
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.24
• IUPAC Name: (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: FC(F)Oc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1
• InChI: InChI=1S/C31H31F2N3O2/c32-30(33)37-23-10-5-9-22(19-23)26-20-28-25-12-3-4-14-29(25)38-31(36(28)34-26)15-17-35(18-16-31)27-13-6-8-21-7-1-2-11-24(21)27/h1-5,7,9-12,14,19,27-28,30H,6,8,13,15-18,20H2/t27-,28-/m0/s1
• InChIKey: CTHQDRHOBNALTE-NSOVKSMOSA-N
• XLogP: 6.70
• TPSA: 37.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 41021129) is (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

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

The canonical SMILES for (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is FC(F)Oc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1.

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

The InChIKey is CTHQDRHOBNALTE-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c32-30(33)37-23-10-5-9-22(19-23)26-20-28-25-12-3-4-14-29(25)38-31(36(28)34-26)15-17-35(18-16-31)27-13-6-8-21-7-1-2-11-24(21)27/h1-5,7,9-12,14,19,27-28,30H,6,8,13,15-18,20H2/t27-,28-/m0/s1.

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

(10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 515.60 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10bS)-2-[3-(difluoromethoxy)phenyl]-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 41021129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).