[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione

C80H77ClF6N8O12 — CID 158005544

About [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione

[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione (PubChem CID 158005544) has the molecular formula C80H77ClF6N8O12 and a molecular weight of 1491.98 g/mol. Its IUPAC name is [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione
• PubChem CID: 158005544
• Molecular Formula: C80H77ClF6N8O12
• Molecular Weight: 1491.98 g/mol
• Exact Mass: 1490.53
• IUPAC Name: [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione
• SMILES: COCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C(F)(F)F)ccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)C(=O)c2cn(C)c3ccccc23)CC1
• InChI: InChI=1S/C27H26ClF3N2O5.C27H27F3N2O4.C26H24N4O3/c1-35-13-14-37-20-6-3-17(15-22(20)36-2)25(34)32-11-9-26(10-12-32)23-7-8-24(27(29,30)31)33(23)19-5-4-18(28)16-21(19)38-26;1-34-16-5-17-35-22-10-9-19(18-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-4-13-32(24)21-6-2-3-7-23(21)36-26;1-28-16-19(17-7-3-5-9-21(17)28)24(31)25(32)30-13-11-26(12-14-30)20-15-27-29(2)23(20)18-8-4-6-10-22(18)33-26/h3-8,15-16H,9-14H2,1-2H3;2-4,6-10,13,18H,5,11-12,14-17H2,1H3;3-10,15-16H,11-14H2,1-2H3
• InChIKey: FEGBZCIZIQRCHD-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 184.45 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.98
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione?

The IUPAC name of [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione (CID 158005544) is [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione.

What is the SMILES notation for [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione?

The canonical SMILES for [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione is COCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C(F)(F)F)ccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)C(=O)c2cn(C)c3ccccc23)CC1.

What is the InChIKey of [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione?

The InChIKey is FEGBZCIZIQRCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5.C27H27F3N2O4.C26H24N4O3/c1-35-13-14-37-20-6-3-17(15-22(20)36-2)25(34)32-11-9-26(10-12-32)23-7-8-24(27(29,30)31)33(23)19-5-4-18(28)16-21(19)38-26;1-34-16-5-17-35-22-10-9-19(18-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-4-13-32(24)21-6-2-3-7-23(21)36-26;1-28-16-19(17-7-3-5-9-21(17)28)24(31)25(32)30-13-11-26(12-14-30)20-15-27-29(2)23(20)18-8-4-6-10-22(18)33-26/h3-8,15-16H,9-14H2,1-2H3;2-4,6-10,13,18H,5,11-12,14-17H2,1H3;3-10,15-16H,11-14H2,1-2H3.

What are the key properties of [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione?

[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione has a molecular weight of 1491.98 g/mol, XLogP of 14.81, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione is sourced from PubChem (CID 158005544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).