6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C98H91ClF7N13O11 — CID 157389275

About 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 157389275) has the molecular formula C98H91ClF7N13O11 and a molecular weight of 1795.32 g/mol. Its IUPAC name is 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

• Compound Name: 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
• PubChem CID: 157389275
• Molecular Formula: C98H91ClF7N13O11
• Molecular Weight: 1795.32 g/mol
• Exact Mass: 1793.65
• IUPAC Name: 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C(F)(F)F.Cc1c(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cnn1-c1ccccc1.NC1C=CC(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C(F)(F)F)ccc23)=CC1=O
• InChI: InChI=1S/C26H25N5O2.C25H27N3O3.C24H20F4N2O3.C23H19ClF3N3O3/c1-18-21(16-28-31(18)19-8-4-3-5-9-19)25(32)30-14-12-26(13-15-30)22-17-27-29(2)24(22)20-10-6-7-11-23(20)33-26;1-4-17-9-10-18(15-22(17)30-3)24(29)28-13-11-25(12-14-28)20-16-26-27(2)23(20)19-7-5-6-8-21(19)31-25;1-32-19-7-4-15(13-17(19)24(26,27)28)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)18-6-5-16(25)14-20(18)33-23;24-14-2-4-16-18(12-14)33-22(19-5-6-20(30(16)19)23(25,26)27)7-9-29(10-8-22)21(32)13-1-3-15(28)17(31)11-13/h3-11,16-17H,12-15H2,1-2H3;5-10,15-16H,4,11-14H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-6,11-12,15H,7-10,28H2
• InChIKey: BLUMZXNIHVQVLP-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 243.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.32
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The IUPAC name of 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 157389275) is 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

What is the SMILES notation for 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The canonical SMILES for 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C(F)(F)F.Cc1c(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cnn1-c1ccccc1.NC1C=CC(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C(F)(F)F)ccc23)=CC1=O.

What is the InChIKey of 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

The InChIKey is BLUMZXNIHVQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C25H27N3O3.C24H20F4N2O3.C23H19ClF3N3O3/c1-18-21(16-28-31(18)19-8-4-3-5-9-19)25(32)30-14-12-26(13-15-30)22-17-27-29(2)24(22)20-10-6-7-11-23(20)33-26;1-4-17-9-10-18(15-22(17)30-3)24(29)28-13-11-25(12-14-28)20-16-26-27(2)23(20)19-7-5-6-8-21(19)31-25;1-32-19-7-4-15(13-17(19)24(26,27)28)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)18-6-5-16(25)14-20(18)33-23;24-14-2-4-16-18(12-14)33-22(19-5-6-20(30(16)19)23(25,26)27)7-9-29(10-8-22)21(32)13-1-3-15(28)17(31)11-13/h3-11,16-17H,12-15H2,1-2H3;5-10,15-16H,4,11-14H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-6,11-12,15H,7-10,28H2.

What are the key properties of 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?

6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 1795.32 g/mol, XLogP of 17.21, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[7'-chloro-1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]cyclohexa-2,4-dien-1-one;(4-ethyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(5-methyl-1-phenylpyrazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 157389275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).