3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide
C103H106F7N13O14S — CID 160693827
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide
SMILESCN(C)CCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1S(=O)(=O)N(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cccnc2-c2c3cnn2C)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C27H27F4N3O3.C26H26F3N3O4S.C25H28N4O3.C25H25N3O4/c1-32(2)14-15-36-22-8-5-18(16-20(22)27(29,30)31)25(35)33-12-9-26(10-13-33)24-4-3-11-34(24)21-7-6-19(28)17-23(21)37-26;1-17-16-18(8-9-21(17)37(34,35)30(2)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-20(19)36-25;1-16(2)31-20-8-7-18(14-17(20)3)24(30)29-12-9-25(10-13-29)19-15-27-28(4)23(19)22-21(32-25)6-5-11-26-22;1-27-22-17-6-2-3-8-20(17)32-25(19(22)16-26-27)10-12-28(13-11-25)24(29)18-7-4-9-21-23(18)31-15-5-14-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3;4-11,16H,12-15H2,1-3H3;5-8,11,14-16H,9-10,12-13H2,1-4H3;2-4,6-9,16H,5,10-15H2,1H3
InChIKeyRPTFQPIBDOJOJS-UHFFFAOYSA-N
MW1915.11 g/mol
LogP17.55
Rot. Bonds12
About 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide
3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide (PubChem CID 160693827) has the molecular formula C103H106F7N13O14S and a molecular weight of 1915.11 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide |
|---|---|
| PubChem CID | 160693827 |
| Molecular Formula | C103H106F7N13O14S |
| Molecular Weight | 1915.11 g/mol |
| Exact Mass | 1913.76 |
| IUPAC Name | 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide |
| SMILES | CN(C)CCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1S(=O)(=O)N(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cccnc2-c2c3cnn2C)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2OCCCO3)CC1 |
| InChI | InChI=1S/C27H27F4N3O3.C26H26F3N3O4S.C25H28N4O3.C25H25N3O4/c1-32(2)14-15-36-22-8-5-18(16-20(22)27(29,30)31)25(35)33-12-9-26(10-13-33)24-4-3-11-34(24)21-7-6-19(28)17-23(21)37-26;1-17-16-18(8-9-21(17)37(34,35)30(2)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-20(19)36-25;1-16(2)31-20-8-7-18(14-17(20)3)24(30)29-12-9-25(10-13-29)19-15-27-28(4)23(19)22-21(32-25)6-5-11-26-22;1-27-22-17-6-2-3-8-20(17)32-25(19(22)16-26-27)10-12-28(13-11-25)24(29)18-7-4-9-21-23(18)31-15-5-14-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3;4-11,16H,12-15H2,1-3H3;5-8,11,14-16H,9-10,12-13H2,1-4H3;2-4,6-9,16H,5,10-15H2,1H3 |
| InChIKey | RPTFQPIBDOJOJS-UHFFFAOYSA-N |
| XLogP | 17.55 |
| TPSA | 254.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1915.11 |
| LogP ≤ 5 | 17.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide (CID 160693827) is 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide is CN(C)CCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1S(=O)(=O)N(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cccnc2-c2c3cnn2C)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2OCCCO3)CC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide?
The InChIKey is RPTFQPIBDOJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O3.C26H26F3N3O4S.C25H28N4O3.C25H25N3O4/c1-32(2)14-15-36-22-8-5-18(16-20(22)27(29,30)31)25(35)33-12-9-26(10-13-33)24-4-3-11-34(24)21-7-6-19(28)17-23(21)37-26;1-17-16-18(8-9-21(17)37(34,35)30(2)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-20(19)36-25;1-16(2)31-20-8-7-18(14-17(20)3)24(30)29-12-9-25(10-13-29)19-15-27-28(4)23(19)22-21(32-25)6-5-11-26-22;1-27-22-17-6-2-3-8-20(17)32-25(19(22)16-26-27)10-12-28(13-11-25)24(29)18-7-4-9-21-23(18)31-15-5-14-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3;4-11,16H,12-15H2,1-3H3;5-8,11,14-16H,9-10,12-13H2,1-4H3;2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide?
3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide has a molecular weight of 1915.11 g/mol, XLogP of 17.55, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone;N,N,2-trimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 160693827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160693827 — identifiers, structure, computed properties (public domain)
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