(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone

C76H70ClF4N7O12 — CID 158743570

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone (PubChem CID 158743570) has the molecular formula C76H70ClF4N7O12 and a molecular weight of 1384.88 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone
• PubChem CID: 158743570
• Molecular Formula: C76H70ClF4N7O12
• Molecular Weight: 1384.88 g/mol
• Exact Mass: 1383.47
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(C)=O)ccc23)ccc1OC(C)C.COc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.COc1ccc(F)cc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12
• InChI: InChI=1S/C28H30N2O5.C24H20ClF3N2O4.C24H20FN3O3/c1-18(2)34-24-11-9-20(17-25(24)33-4)27(32)29-15-13-28(14-16-29)26-12-10-21(19(3)31)30(26)22-7-5-6-8-23(22)35-28;1-32-19-14-16(33-24(26,27)28)5-6-17(19)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)18-7-4-15(25)13-20(18)34-23;1-30-20-8-6-16(25)14-18(20)23(29)27-12-10-24(11-13-27)22-9-7-17(15-26)28(22)19-4-2-3-5-21(19)31-24/h5-12,17-18H,13-16H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-9,14H,10-13H2,1H3
• InChIKey: IMPJPBCIBHFEPF-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 190.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.88
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone (CID 158743570) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(C)=O)ccc23)ccc1OC(C)C.COc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.COc1ccc(F)cc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone?

The InChIKey is IMPJPBCIBHFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5.C24H20ClF3N2O4.C24H20FN3O3/c1-18(2)34-24-11-9-20(17-25(24)33-4)27(32)29-15-13-28(14-16-29)26-12-10-21(19(3)31)30(26)22-7-5-6-8-23(22)35-28;1-32-19-14-16(33-24(26,27)28)5-6-17(19)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)18-7-4-15(25)13-20(18)34-23;1-30-20-8-6-16(25)14-18(20)23(29)27-12-10-24(11-13-27)22-9-7-17(15-26)28(22)19-4-2-3-5-21(19)31-24/h5-12,17-18H,13-16H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-9,14H,10-13H2,1H3.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone has a molecular weight of 1384.88 g/mol, XLogP of 14.58, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methoxy-4-(trifluoromethoxy)phenyl]methanone;1-(5-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone is sourced from PubChem (CID 158743570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).