7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

C96H87ClF8N12O15S2 — CID 158162211

About 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 158162211) has the molecular formula C96H87ClF8N12O15S2 and a molecular weight of 1900.39 g/mol. Its IUPAC name is 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

• Compound Name: 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
• PubChem CID: 158162211
• Molecular Formula: C96H87ClF8N12O15S2
• Molecular Weight: 1900.39 g/mol
• Exact Mass: 1898.54
• IUPAC Name: 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-c2c3cnn2C)cc1.COc1c(F)cccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1c(C#N)ccc12.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OC(F)(F)F)c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H26FN3O4S.C24H19ClFN3O3.C24H22F3N3O4.C23H20F3N3O4S/c1-16(2)34(31,32)19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-27-28(3)23(21)20-9-6-18(26)14-22(20)33-25;1-31-22-17(3-2-4-18(22)26)23(30)28-11-9-24(10-12-28)21-8-6-16(14-27)29(21)19-7-5-15(25)13-20(19)32-24;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)17-8-7-15(32-2)13-20(17)34-24(25,26)27;1-28-20-17-4-2-3-5-19(17)33-22(18(20)14-27-28)10-12-29(13-11-22)21(30)15-6-8-16(9-7-15)34(31,32)23(24,25)26/h4-9,14-16H,10-13H2,1-3H3;2-8,13H,9-12H2,1H3;3-8,13-14H,9-12H2,1-2H3;2-9,14H,10-13H2,1H3
• InChIKey: FWKIBARQSYFTHD-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 296.31 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.39
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?

The IUPAC name of 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 158162211) is 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.

What is the SMILES notation for 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?

The canonical SMILES for 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-c2c3cnn2C)cc1.COc1c(F)cccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1c(C#N)ccc12.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OC(F)(F)F)c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.

What is the InChIKey of 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?

The InChIKey is FWKIBARQSYFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S.C24H19ClFN3O3.C24H22F3N3O4.C23H20F3N3O4S/c1-16(2)34(31,32)19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-27-28(3)23(21)20-9-6-18(26)14-22(20)33-25;1-31-22-17(3-2-4-18(22)26)23(30)28-11-9-24(10-12-28)21-8-6-16(14-27)29(21)19-7-5-15(25)13-20(19)32-24;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)17-8-7-15(32-2)13-20(17)34-24(25,26)27;1-28-20-17-4-2-3-5-19(17)33-22(18(20)14-27-28)10-12-29(13-11-22)21(30)15-6-8-16(9-7-15)34(31,32)23(24,25)26/h4-9,14-16H,10-13H2,1-3H3;2-8,13H,9-12H2,1H3;3-8,13-14H,9-12H2,1-2H3;2-9,14H,10-13H2,1H3.

What are the key properties of 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?

7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 1900.39 g/mol, XLogP of 17.03, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-chloro-1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone;[4-methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 158162211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).