(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

C104H110ClF4N9O13 — CID 160885901

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (PubChem CID 160885901) has the molecular formula C104H110ClF4N9O13 and a molecular weight of 1805.52 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• PubChem CID: 160885901
• Molecular Formula: C104H110ClF4N9O13
• Molecular Weight: 1805.52 g/mol
• Exact Mass: 1803.78
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1O[C@@H]1CCC[C@H]1O.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2OC(C)(C)C3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H29ClN2O5.C26H25F3N2O3.C26H27N3O3.C24H23FN2O2.3H2/c1-34-25-16-18(7-10-23(25)35-22-5-2-4-21(22)32)27(33)30-14-11-28(12-15-30)26-6-3-13-31(26)20-9-8-19(29)17-24(20)36-28;1-3-17-8-9-18(16-21(17)33-2)24(32)30-14-12-25(13-15-30)22-10-11-23(26(27,28)29)31(22)19-6-4-5-7-20(19)34-25;1-25(2)15-17-7-6-9-19(23(17)32-25)24(30)29-13-11-26(12-14-29)20-16-27-28(3)22(20)18-8-4-5-10-21(18)31-26;1-16-5-6-18(14-17(16)2)23(28)26-12-9-24(10-13-26)22-4-3-11-27(22)20-8-7-19(25)15-21(20)29-24;;;/h3,6-10,13,16-17,21-22,32H,2,4-5,11-12,14-15H2,1H3;4-11,16H,3,12-15H2,1-2H3;4-10,16H,11-15H2,1-3H3;3-8,11,14-15H,9-10,12-13H2,1-2H3;3*1H/t21-,22-;;;;;;/m1....../s1
• InChIKey: SNPYKUBTIYTKGG-HRRWHNONSA-N
• XLogP: 20.37
• TPSA: 207.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.52
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	1
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 (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (CID 160885901) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-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 (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1O[C@@H]1CCC[C@H]1O.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2OC(C)(C)C3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The InChIKey is SNPYKUBTIYTKGG-HRRWHNONSA-N. The full InChI is InChI=1S/C28H29ClN2O5.C26H25F3N2O3.C26H27N3O3.C24H23FN2O2.3H2/c1-34-25-16-18(7-10-23(25)35-22-5-2-4-21(22)32)27(33)30-14-11-28(12-15-30)26-6-3-13-31(26)20-9-8-19(29)17-24(20)36-28;1-3-17-8-9-18(16-21(17)33-2)24(32)30-14-12-25(13-15-30)22-10-11-23(26(27,28)29)31(22)19-6-4-5-7-20(19)34-25;1-25(2)15-17-7-6-9-19(23(17)32-25)24(30)29-13-11-26(12-14-29)20-16-27-28(3)22(20)18-8-4-5-10-21(18)31-26;1-16-5-6-18(14-17(16)2)23(28)26-12-9-24(10-13-26)22-4-3-11-27(22)20-8-7-19(25)15-21(20)29-24;;;/h3,6-10,13,16-17,21-22,32H,2,4-5,11-12,14-15H2,1H3;4-11,16H,3,12-15H2,1-2H3;4-10,16H,11-15H2,1-3H3;3-8,11,14-15H,9-10,12-13H2,1-2H3;3*1H/t21-,22-;;;;;;/m1....../s1.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen has a molecular weight of 1805.52 g/mol, XLogP of 20.37, 9 rotatable bonds, 1 hydrogen bond donors, and 18 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)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone;(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3,4-dimethylphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-ethyl-3-methoxyphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 160885901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).