3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

C98H101ClF3N13O12S2 — CID 161372842

About 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 161372842) has the molecular formula C98H101ClF3N13O12S2 and a molecular weight of 1809.55 g/mol. Its IUPAC name is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 161372842
• Molecular Formula: C98H101ClF3N13O12S2
• Molecular Weight: 1809.55 g/mol
• Exact Mass: 1807.68
• IUPAC Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• SMILES: CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C)cc23)cc1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2[nH]ncc23)ccc1OC(C)C.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(=O)n1C.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-n3c(C(F)(F)F)ccc34)cc2s1.[H][H].[H][H]
• InChI: InChI=1S/C25H20F3N3O2S.C25H28N4O4S.C25H27N3O3.C23H22ClN3O3.2H2/c1-15-29-17-7-6-16(14-20(17)34-15)23(32)30-12-10-24(11-13-30)21-8-9-22(25(26,27)28)31(21)18-4-2-3-5-19(18)33-24;1-17(2)27-34(31,32)19-10-8-18(9-11-19)24(30)29-14-12-25(13-15-29)21-16-28(3)26-23(21)20-6-4-5-7-22(20)33-25;1-16(2)30-21-9-8-18(14-17(21)3)24(29)28-12-10-25(11-13-28)20-15-26-27-23(20)19-6-4-5-7-22(19)31-25;1-15-5-7-17(21(28)25(15)2)22(29)26-12-9-23(10-13-26)20-4-3-11-27(20)18-8-6-16(24)14-19(18)30-23;;/h2-9,14H,10-13H2,1H3;4-11,16-17,27H,12-15H2,1-3H3;4-9,14-16H,10-13H2,1-3H3,(H,26,27);3-8,11,14H,9-10,12-13H2,1-2H3;2*1H
• InChIKey: VQROVZXOPWLFEE-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 264.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.55
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (CID 161372842) is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C)cc23)cc1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2[nH]ncc23)ccc1OC(C)C.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(=O)n1C.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-n3c(C(F)(F)F)ccc34)cc2s1.[H][H].[H][H].

What is the InChIKey of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is VQROVZXOPWLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S.C25H28N4O4S.C25H27N3O3.C23H22ClN3O3.2H2/c1-15-29-17-7-6-16(14-20(17)34-15)23(32)30-12-10-24(11-13-30)21-8-9-22(25(26,27)28)31(21)18-4-2-3-5-19(18)33-24;1-17(2)27-34(31,32)19-10-8-18(9-11-19)24(30)29-14-12-25(13-15-29)21-16-28(3)26-23(21)20-6-4-5-7-22(20)33-25;1-16(2)30-21-9-8-18(14-17(21)3)24(29)28-12-10-25(11-13-28)20-15-26-27-23(20)19-6-4-5-7-22(19)31-25;1-15-5-7-17(21(28)25(15)2)22(29)26-12-9-23(10-13-26)20-4-3-11-27(20)18-8-6-16(24)14-19(18)30-23;;/h2-9,14H,10-13H2,1H3;4-11,16-17,27H,12-15H2,1-3H3;4-9,14-16H,10-13H2,1-3H3,(H,26,27);3-8,11,14H,9-10,12-13H2,1-2H3;2*1H.

What are the key properties of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1809.55 g/mol, XLogP of 18.09, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1,6-dimethylpyridin-2-one;(2-methyl-1,3-benzothiazol-6-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;4-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).