2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C97H84ClF6N11O14S — CID 159617679

About 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 159617679) has the molecular formula C97H84ClF6N11O14S and a molecular weight of 1809.31 g/mol. Its IUPAC name is 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

• Compound Name: 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
• PubChem CID: 159617679
• Molecular Formula: C97H84ClF6N11O14S
• Molecular Weight: 1809.31 g/mol
• Exact Mass: 1807.55
• IUPAC Name: 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
• SMILES: Cc1c(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)oc2ccccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2onc3ccccc23)CC1.O=C(c1ccc(OC2COC2)c(F)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
• InChI: InChI=1S/C25H22ClFN2O4.C25H23N3O3.C24H19F5N2O4S.C23H20N4O3/c26-17-4-5-20-22(13-17)33-25(23-2-1-9-29(20)23)7-10-28(11-8-25)24(30)16-3-6-21(19(27)12-16)32-18-14-31-15-18;1-16-17-7-3-5-9-20(17)30-23(16)24(29)28-13-11-25(12-14-28)19-15-26-27(2)22(19)18-8-4-6-10-21(18)31-25;25-22(26)36(33,34)16-7-5-15(6-8-16)21(32)30-13-11-23(12-14-30)19-9-10-20(24(27,28)29)31(19)17-3-1-2-4-18(17)35-23;1-26-20-16-7-3-5-9-19(16)29-23(17(20)14-24-26)10-12-27(13-11-23)22(28)21-15-6-2-4-8-18(15)25-30-21/h1-6,9,12-13,18H,7-8,10-11,14-15H2;3-10,15H,11-14H2,1-2H3;1-10,22H,11-14H2;2-9,14H,10-13H2,1H3
• InChIKey: MNMIRQZBSYEIBV-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 255.43 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.31
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The IUPAC name of 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 159617679) is 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

What is the SMILES notation for 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The canonical SMILES for 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cc1c(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)oc2ccccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2onc3ccccc23)CC1.O=C(c1ccc(OC2COC2)c(F)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.

What is the InChIKey of 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The InChIKey is MNMIRQZBSYEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4.C25H23N3O3.C24H19F5N2O4S.C23H20N4O3/c26-17-4-5-20-22(13-17)33-25(23-2-1-9-29(20)23)7-10-28(11-8-25)24(30)16-3-6-21(19(27)12-16)32-18-14-31-15-18;1-16-17-7-3-5-9-20(17)30-23(16)24(29)28-13-11-25(12-14-28)19-15-26-27(2)22(19)18-8-4-6-10-21(18)31-25;25-22(26)36(33,34)16-7-5-15(6-8-16)21(32)30-13-11-23(12-14-30)19-9-10-20(24(27,28)29)31(19)17-3-1-2-4-18(17)35-23;1-26-20-16-7-3-5-9-19(16)29-23(17(20)14-24-26)10-12-27(13-11-23)22(28)21-15-6-2-4-8-18(15)25-30-21/h1-6,9,12-13,18H,7-8,10-11,14-15H2;3-10,15H,11-14H2,1-2H3;1-10,22H,11-14H2;2-9,14H,10-13H2,1H3.

What are the key properties of 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 1809.31 g/mol, XLogP of 18.01, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,1-benzoxazol-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(oxetan-3-yloxy)phenyl]methanone;[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 159617679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).