(2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone

C79H70Cl5F3N6O10 — CID 158984179

About (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone

(2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone (PubChem CID 158984179) has the molecular formula C79H70Cl5F3N6O10 and a molecular weight of 1497.72 g/mol. Its IUPAC name is (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
• PubChem CID: 158984179
• Molecular Formula: C79H70Cl5F3N6O10
• Molecular Weight: 1497.72 g/mol
• Exact Mass: 1494.35
• IUPAC Name: (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(OC(F)(F)C(F)Cl)c1.O=C(c1ccc(OCc2ccccc2)cc1Cl)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
• InChI: InChI=1S/C29H24Cl2N2O3.C25H21Cl2F3N2O4.C25H25ClN2O3/c30-21-8-11-25-26(17-21)36-29(27-7-4-14-33(25)27)12-15-32(16-13-29)28(34)23-10-9-22(18-24(23)31)35-19-20-5-2-1-3-6-20;1-34-16-5-6-17(19(14-16)36-25(29,30)23(27)28)22(33)31-11-8-24(9-12-31)21-3-2-10-32(21)18-7-4-15(26)13-20(18)35-24;1-3-17-6-7-18(15-21(17)30-2)24(29)27-13-10-25(11-14-27)23-5-4-12-28(23)20-9-8-19(26)16-22(20)31-25/h1-11,14,17-18H,12-13,15-16,19H2;2-7,10,13-14,23H,8-9,11-12H2,1H3;4-9,12,15-16H,3,10-11,13-14H2,1-2H3
• InChIKey: JPJDKHVDYXFJHC-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 140.33 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.72
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone?

The IUPAC name of (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone (CID 158984179) is (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone.

What is the SMILES notation for (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone?

The canonical SMILES for (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone is CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(OC(F)(F)C(F)Cl)c1.O=C(c1ccc(OCc2ccccc2)cc1Cl)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.

What is the InChIKey of (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone?

The InChIKey is JPJDKHVDYXFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O3.C25H21Cl2F3N2O4.C25H25ClN2O3/c30-21-8-11-25-26(17-21)36-29(27-7-4-14-33(25)27)12-15-32(16-13-29)28(34)23-10-9-22(18-24(23)31)35-19-20-5-2-1-3-6-20;1-34-16-5-6-17(19(14-16)36-25(29,30)23(27)28)22(33)31-11-8-24(9-12-31)21-3-2-10-32(21)18-7-4-15(26)13-20(18)35-24;1-3-17-6-7-18(15-21(17)30-2)24(29)27-13-10-25(11-14-27)23-5-4-12-28(23)20-9-8-19(26)16-22(20)31-25/h1-11,14,17-18H,12-13,15-16,19H2;2-7,10,13-14,23H,8-9,11-12H2,1H3;4-9,12,15-16H,3,10-11,13-14H2,1-2H3.

What are the key properties of (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone?

(2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone has a molecular weight of 1497.72 g/mol, XLogP of 18.28, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenylmethoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-methoxyphenyl)methanone is sourced from PubChem (CID 158984179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).