[4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C103H99ClF9N9O14 — CID 161263740

About [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

[4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 161263740) has the molecular formula C103H99ClF9N9O14 and a molecular weight of 1893.41 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• PubChem CID: 161263740
• Molecular Formula: C103H99ClF9N9O14
• Molecular Weight: 1893.41 g/mol
• Exact Mass: 1891.69
• IUPAC Name: [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC1CCCO1.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H30N2O5.C27H27F3N2O3.C24H20ClF3N2O3.C24H22F3N3O3/c1-32-25-18-20(10-11-24(25)34-19-21-6-5-17-33-21)27(31)29-15-12-28(13-16-29)26-9-4-14-30(26)22-7-2-3-8-23(22)35-28;1-3-18(2)34-22-11-10-19(17-20(22)27(28,29)30)25(33)31-15-12-26(13-16-31)24-9-6-14-32(24)21-7-4-5-8-23(21)35-26;1-32-16-5-6-17(18(14-16)24(26,27)28)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)19-7-4-15(25)13-20(19)33-23;1-2-32-21-16(6-5-13-28-21)22(31)29-14-11-23(12-15-29)19-9-10-20(24(25,26)27)30(19)17-7-3-4-8-18(17)33-23/h2-4,7-11,14,18,21H,5-6,12-13,15-17,19H2,1H3;4-11,14,17-18H,3,12-13,15-16H2,1-2H3;2-7,10,13-14H,8-9,11-12H2,1H3;3-10,13H,2,11-12,14-15H2,1H3/t;18-;;/m.1../s1
• InChIKey: VCXAJQCRKYWHGZ-CRHNKEMKSA-N
• XLogP: 21.26
• TPSA: 206.15 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.41
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 161263740) is [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

What is the SMILES notation for [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The canonical SMILES for [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is CCOc1ncccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC1CCCO1.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(C(F)(F)F)c1.

What is the InChIKey of [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The InChIKey is VCXAJQCRKYWHGZ-CRHNKEMKSA-N. The full InChI is InChI=1S/C28H30N2O5.C27H27F3N2O3.C24H20ClF3N2O3.C24H22F3N3O3/c1-32-25-18-20(10-11-24(25)34-19-21-6-5-17-33-21)27(31)29-15-12-28(13-16-29)26-9-4-14-30(26)22-7-2-3-8-23(22)35-28;1-3-18(2)34-22-11-10-19(17-20(22)27(28,29)30)25(33)31-15-12-26(13-16-31)24-9-6-14-32(24)21-7-4-5-8-23(21)35-26;1-32-16-5-6-17(18(14-16)24(26,27)28)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)19-7-4-15(25)13-20(19)33-23;1-2-32-21-16(6-5-13-28-21)22(31)29-14-11-23(12-15-29)19-9-10-20(24(25,26)27)30(19)17-7-3-4-8-18(17)33-23/h2-4,7-11,14,18,21H,5-6,12-13,15-17,19H2,1H3;4-11,14,17-18H,3,12-13,15-16H2,1-2H3;2-7,10,13-14H,8-9,11-12H2,1H3;3-10,13H,2,11-12,14-15H2,1H3/t;18-;;/m.1../s1.

What are the key properties of [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

[4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 1893.41 g/mol, XLogP of 21.26, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methanone;(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 161263740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).