(2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C98H100Cl2F3N11O11 — CID 161138862

About (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 161138862) has the molecular formula C98H100Cl2F3N11O11 and a molecular weight of 1735.84 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 161138862
• Molecular Formula: C98H100Cl2F3N11O11
• Molecular Weight: 1735.84 g/mol
• Exact Mass: 1733.69
• IUPAC Name: (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: C[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(Cl)c1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)cc2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3cc[nH]c3c2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H25F3N2O4.C25H27N3O3.C24H22N4O2.C23H20Cl2N2O2.3H2/c1-24(34,16-32)18-8-6-17(7-9-18)23(33)30-14-12-25(13-15-30)21-10-11-22(26(27,28)29)31(21)19-4-2-3-5-20(19)35-25;1-24(2,30)18-10-8-17(9-11-18)23(29)28-14-12-25(13-15-28)20-16-27(3)26-22(20)19-6-4-5-7-21(19)31-25;1-27-22-18-4-2-3-5-21(18)30-24(19(22)15-26-27)9-12-28(13-10-24)23(29)17-7-6-16-8-11-25-20(16)14-17;1-15-4-6-17(18(25)13-15)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-5-16(24)14-20(19)29-23;;;/h2-11,32,34H,12-16H2,1H3;4-11,16,30H,12-15H2,1-3H3;2-8,11,14-15,25H,9-10,12-13H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3;3*1H/t24-;;;;;;/m0....../s1
• InChIKey: UNDXZOYSHGZSSP-XEPFDERSSA-N
• XLogP: 18.50
• TPSA: 240.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.84
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 161138862) is (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is C[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(Cl)c1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)cc2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3cc[nH]c3c2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is UNDXZOYSHGZSSP-XEPFDERSSA-N. The full InChI is InChI=1S/C26H25F3N2O4.C25H27N3O3.C24H22N4O2.C23H20Cl2N2O2.3H2/c1-24(34,16-32)18-8-6-17(7-9-18)23(33)30-14-12-25(13-15-30)21-10-11-22(26(27,28)29)31(21)19-4-2-3-5-20(19)35-25;1-24(2,30)18-10-8-17(9-11-18)23(29)28-14-12-25(13-15-28)20-16-27(3)26-22(20)19-6-4-5-7-21(19)31-25;1-27-22-18-4-2-3-5-21(18)30-24(19(22)15-26-27)9-12-28(13-10-24)23(29)17-7-6-16-8-11-25-20(16)14-17;1-15-4-6-17(18(25)13-15)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-5-16(24)14-20(19)29-23;;;/h2-11,32,34H,12-16H2,1H3;4-11,16,30H,12-15H2,1-3H3;2-8,11,14-15,25H,9-10,12-13H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3;3*1H/t24-;;;;;;/m0....../s1.

What are the key properties of (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1735.84 g/mol, XLogP of 18.50, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-methylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-1,2-dihydroxypropan-2-yl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indol-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 161138862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).