4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen

C94H83Cl2F6N13O10 — CID 160773491

About 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen

4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen (PubChem CID 160773491) has the molecular formula C94H83Cl2F6N13O10 and a molecular weight of 1739.67 g/mol. Its IUPAC name is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen
• PubChem CID: 160773491
• Molecular Formula: C94H83Cl2F6N13O10
• Molecular Weight: 1739.67 g/mol
• Exact Mass: 1737.57
• IUPAC Name: 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen
• SMILES: Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C#N.Cc1ccc2[nH]nc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)c2c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.O=C(c1cccc(OC(F)(F)F)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C24H20ClN3O2.C24H23N5O2.C23H18ClF3N2O3.C23H20F3N3O3.H2/c1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24;1-15-7-8-19-17(13-15)21(27-26-19)23(30)29-11-9-24(10-12-29)18-14-25-28(2)22(18)16-5-3-4-6-20(16)31-24;24-16-6-7-18-19(14-16)32-22(20-5-2-10-29(18)20)8-11-28(12-9-22)21(30)15-3-1-4-17(13-15)31-23(25,26)27;1-28-20-15-6-2-4-8-18(15)31-22(17(20)14-27-28)10-12-29(13-11-22)21(30)16-7-3-5-9-19(16)32-23(24,25)26;/h2-7,10,13-14H,8-9,11-12H2,1H3;3-8,13-14H,9-12H2,1-2H3,(H,26,27);1-7,10,13-14H,8-9,11-12H2;2-9,14H,10-13H2,1H3;1H
• InChIKey: RZQCLQRUBDMRIW-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 234.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.67
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen?

The IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen (CID 160773491) is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen.

What is the SMILES notation for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen?

The canonical SMILES for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen is Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C#N.Cc1ccc2[nH]nc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)c2c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.O=C(c1cccc(OC(F)(F)F)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].

What is the InChIKey of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen?

The InChIKey is RZQCLQRUBDMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2.C24H23N5O2.C23H18ClF3N2O3.C23H20F3N3O3.H2/c1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24;1-15-7-8-19-17(13-15)21(27-26-19)23(30)29-11-9-24(10-12-29)18-14-25-28(2)22(18)16-5-3-4-6-20(16)31-24;24-16-6-7-18-19(14-16)32-22(20-5-2-10-29(18)20)8-11-28(12-9-22)21(30)15-3-1-4-17(13-15)31-23(25,26)27;1-28-20-15-6-2-4-8-18(15)31-22(17(20)14-27-28)10-12-29(13-11-22)21(30)16-7-3-5-9-19(16)32-23(24,25)26;/h2-7,10,13-14H,8-9,11-12H2,1H3;3-8,13-14H,9-12H2,1-2H3,(H,26,27);1-7,10,13-14H,8-9,11-12H2;2-9,14H,10-13H2,1H3;1H.

What are the key properties of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen?

4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen has a molecular weight of 1739.67 g/mol, XLogP of 18.94, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-(trifluoromethoxy)phenyl]methanone;(5-methyl-1H-indazol-3-yl)-(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)-[2-(trifluoromethoxy)phenyl]methanone;molecular hydrogen is sourced from PubChem (CID 160773491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).