3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

C94H84Cl2F6N10O13 — CID 159286946

About 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (PubChem CID 159286946) has the molecular formula C94H84Cl2F6N10O13 and a molecular weight of 1746.66 g/mol. Its IUPAC name is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• PubChem CID: 159286946
• Molecular Formula: C94H84Cl2F6N10O13
• Molecular Weight: 1746.66 g/mol
• Exact Mass: 1744.55
• IUPAC Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• SMILES: COc1c(F)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.Cc1cc(C)c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(=O)[nH]1.O=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C24H21F3N2O4.C24H20FN3O3.C23H19ClF2N2O3.C23H22ClN3O3.H2/c1-32-21-15(5-4-7-17(21)30)22(31)28-13-11-23(12-14-28)19-9-10-20(24(25,26)27)29(19)16-6-2-3-8-18(16)33-23;1-30-22-17(5-4-6-18(22)25)23(29)27-13-11-24(12-14-27)21-10-9-16(15-26)28(21)19-7-2-3-8-20(19)31-24;24-15-7-8-17-19(14-15)31-23(20-6-3-11-28(17)20)9-12-27(13-10-23)21(29)16-4-1-2-5-18(16)30-22(25)26;1-14-12-15(2)25-21(28)20(14)22(29)26-10-7-23(8-11-26)19-4-3-9-27(19)17-6-5-16(24)13-18(17)30-23;/h2-10,30H,11-14H2,1H3;2-10H,11-14H2,1H3;1-8,11,14,22H,9-10,12-13H2;3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,25,28);1H
• InChIKey: KZQBFPPWRDZECC-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 242.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.66
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (CID 159286946) is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

What is the SMILES notation for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The canonical SMILES for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is COc1c(F)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.Cc1cc(C)c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(=O)[nH]1.O=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].

What is the InChIKey of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The InChIKey is KZQBFPPWRDZECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4.C24H20FN3O3.C23H19ClF2N2O3.C23H22ClN3O3.H2/c1-32-21-15(5-4-7-17(21)30)22(31)28-13-11-23(12-14-28)19-9-10-20(24(25,26)27)29(19)16-6-2-3-8-18(16)33-23;1-30-22-17(5-4-6-18(22)25)23(29)27-13-11-24(12-14-27)21-10-9-16(15-26)28(21)19-7-2-3-8-20(19)31-24;24-15-7-8-17-19(14-15)31-23(20-6-3-11-28(17)20)9-12-27(13-10-23)21(29)16-4-1-2-5-18(16)30-22(25)26;1-14-12-15(2)25-21(28)20(14)22(29)26-10-7-23(8-11-26)19-4-3-9-27(19)17-6-5-16(24)13-18(17)30-23;/h2-10,30H,11-14H2,1H3;2-10H,11-14H2,1H3;1-8,11,14,22H,9-10,12-13H2;3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,25,28);1H.

What are the key properties of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen has a molecular weight of 1746.66 g/mol, XLogP of 18.22, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(difluoromethoxy)phenyl]methanone;1-(3-fluoro-2-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-hydroxy-2-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 159286946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).