(7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone

C95H86Cl2F5N13O10S — CID 158954272

About (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone

(7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone (PubChem CID 158954272) has the molecular formula C95H86Cl2F5N13O10S and a molecular weight of 1767.78 g/mol. Its IUPAC name is (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 158954272
• Molecular Formula: C95H86Cl2F5N13O10S
• Molecular Weight: 1767.78 g/mol
• Exact Mass: 1765.56
• IUPAC Name: (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone
• SMILES: CCc1ccc2n1-c1ccc(Cl)cc1OC21CCN(C(=O)c2ccc(OC)c(C(F)(F)F)c2)CC1.COc1cccc(Cl)c1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc(F)cc(F)c2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc(-c3ccncc3)n2)CC1
• InChI: InChI=1S/C26H24ClF3N2O3.C24H21N5O2S.C23H22ClN3O3.C22H19F2N3O2/c1-3-18-6-9-23-25(35-22-15-17(27)5-7-20(22)32(18)23)10-12-31(13-11-25)24(33)16-4-8-21(34-2)19(14-16)26(28,29)30;1-28-21-17-4-2-3-5-20(17)31-24(18(21)14-26-28)8-12-29(13-9-24)23(30)19-15-32-22(27-19)16-6-10-25-11-7-16;1-26-21-15-6-3-4-8-18(15)30-23(16(21)14-25-26)10-12-27(13-11-23)22(28)20-17(24)7-5-9-19(20)29-2;1-26-20-17-4-2-3-5-19(17)29-22(18(20)13-25-26)6-8-27(9-7-22)21(28)14-10-15(23)12-16(24)11-14/h4-9,14-15H,3,10-13H2,1-2H3;2-7,10-11,14-15H,8-9,12-13H2,1H3;3-9,14H,10-13H2,1-2H3;2-5,10-13H,6-9H2,1H3
• InChIKey: JLUUUMMYYCJLDS-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 220.79 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.78
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
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 (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone (CID 158954272) is (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone is CCc1ccc2n1-c1ccc(Cl)cc1OC21CCN(C(=O)c2ccc(OC)c(C(F)(F)F)c2)CC1.COc1cccc(Cl)c1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc(F)cc(F)c2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc(-c3ccncc3)n2)CC1.

What is the InChIKey of (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is JLUUUMMYYCJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O3.C24H21N5O2S.C23H22ClN3O3.C22H19F2N3O2/c1-3-18-6-9-23-25(35-22-15-17(27)5-7-20(22)32(18)23)10-12-31(13-11-25)24(33)16-4-8-21(34-2)19(14-16)26(28,29)30;1-28-21-17-4-2-3-5-20(17)31-24(18(21)14-26-28)8-12-29(13-9-24)23(30)19-15-32-22(27-19)16-6-10-25-11-7-16;1-26-21-15-6-3-4-8-18(15)30-23(16(21)14-25-26)10-12-27(13-11-23)22(28)20-17(24)7-5-9-19(20)29-2;1-26-20-17-4-2-3-5-19(17)29-22(18(20)13-25-26)6-8-27(9-7-22)21(28)14-10-15(23)12-16(24)11-14/h4-9,14-15H,3,10-13H2,1-2H3;2-7,10-11,14-15H,8-9,12-13H2,1H3;3-9,14H,10-13H2,1-2H3;2-5,10-13H,6-9H2,1H3.

What are the key properties of (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone?

(7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 1767.78 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chloro-1'-ethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(2-chloro-6-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,5-difluorophenyl)-(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-pyridin-4-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 158954272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).