4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone
C99H99ClFN13O12S2 — CID 159500226
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2-c2nn(C)cc23)cc1.CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccnc23)cc1.CC(C)n1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.Cc1ccc(-c2nc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)cs2)cc1
InChIInChI=1S/C26H24N4O2S.C25H26FN3O3.C24H24ClN3O3.C24H25N3O4S/c1-17-7-9-18(10-8-17)24-28-21(16-33-24)25(31)30-13-11-26(12-14-30)20-15-27-29(2)23(20)19-5-3-4-6-22(19)32-26;1-16(2)31-19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-28(3)27-23(21)20-14-18(26)6-9-22(20)32-25;1-16(2)27-11-7-17(14-22(27)29)23(30)26-12-8-24(9-13-26)21-4-3-10-28(21)19-6-5-18(25)15-20(19)31-24;1-17(2)32(29,30)19-9-7-18(8-10-19)22(28)26-14-11-24(12-15-26)23-25-13-16-27(23)20-5-3-4-6-21(20)31-24/h3-10,15-16H,11-14H2,1-2H3;4-9,14-16H,10-13H2,1-3H3;3-7,10-11,14-16H,8-9,12-13H2,1-2H3;3-10,13,16-17H,11-12,14-15H2,1-2H3
InChIKeyLZHFIGXIKCXNDA-UHFFFAOYSA-N
MW1781.54 g/mol
LogP17.56
Rot. Bonds10
About 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone (PubChem CID 159500226) has the molecular formula C99H99ClFN13O12S2 and a molecular weight of 1781.54 g/mol. Its IUPAC name is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone.
Molecular Properties
| Compound Name | 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone |
|---|---|
| PubChem CID | 159500226 |
| Molecular Formula | C99H99ClFN13O12S2 |
| Molecular Weight | 1781.54 g/mol |
| Exact Mass | 1779.67 |
| IUPAC Name | 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone |
| SMILES | CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2-c2nn(C)cc23)cc1.CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccnc23)cc1.CC(C)n1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.Cc1ccc(-c2nc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)cs2)cc1 |
| InChI | InChI=1S/C26H24N4O2S.C25H26FN3O3.C24H24ClN3O3.C24H25N3O4S/c1-17-7-9-18(10-8-17)24-28-21(16-33-24)25(31)30-13-11-26(12-14-30)20-15-27-29(2)23(20)19-5-3-4-6-22(19)32-26;1-16(2)31-19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-28(3)27-23(21)20-14-18(26)6-9-22(20)32-25;1-16(2)27-11-7-17(14-22(27)29)23(30)26-12-8-24(9-13-26)21-4-3-10-28(21)19-6-5-18(25)15-20(19)31-24;1-17(2)32(29,30)19-9-7-18(8-10-19)22(28)26-14-11-24(12-15-26)23-25-13-16-27(23)20-5-3-4-6-21(20)31-24/h3-10,15-16H,11-14H2,1-2H3;4-9,14-16H,10-13H2,1-3H3;3-7,10-11,14-16H,8-9,12-13H2,1-2H3;3-10,13,16-17H,11-12,14-15H2,1-2H3 |
| InChIKey | LZHFIGXIKCXNDA-UHFFFAOYSA-N |
| XLogP | 17.56 |
| TPSA | 254.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1781.54 |
| LogP ≤ 5 | 17.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone?
The IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone (CID 159500226) is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2-c2nn(C)cc23)cc1.CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccnc23)cc1.CC(C)n1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.Cc1ccc(-c2nc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)cs2)cc1.
What is the InChIKey of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone?
The InChIKey is LZHFIGXIKCXNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S.C25H26FN3O3.C24H24ClN3O3.C24H25N3O4S/c1-17-7-9-18(10-8-17)24-28-21(16-33-24)25(31)30-13-11-26(12-14-30)20-15-27-29(2)23(20)19-5-3-4-6-22(19)32-26;1-16(2)31-19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-28(3)27-23(21)20-14-18(26)6-9-22(20)32-25;1-16(2)27-11-7-17(14-22(27)29)23(30)26-12-8-24(9-13-26)21-4-3-10-28(21)19-6-5-18(25)15-20(19)31-24;1-17(2)32(29,30)19-9-7-18(8-10-19)22(28)26-14-11-24(12-15-26)23-25-13-16-27(23)20-5-3-4-6-21(20)31-24/h3-10,15-16H,11-14H2,1-2H3;4-9,14-16H,10-13H2,1-3H3;3-7,10-11,14-16H,8-9,12-13H2,1-2H3;3-10,13,16-17H,11-12,14-15H2,1-2H3.
What are the key properties of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone?
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone has a molecular weight of 1781.54 g/mol, XLogP of 17.56, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-propan-2-ylpyridin-2-one;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-yloxyphenyl)methanone;[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(4-propan-2-ylsulfonylphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 159500226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159500226 — identifiers, structure, computed properties (public domain)
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