(4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C102H97ClF8N10O14S — CID 157183927

About (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 157183927) has the molecular formula C102H97ClF8N10O14S and a molecular weight of 1906.46 g/mol. Its IUPAC name is (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 157183927
• Molecular Formula: C102H97ClF8N10O14S
• Molecular Weight: 1906.46 g/mol
• Exact Mass: 1904.65
• IUPAC Name: (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1CO.CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
• InChI: InChI=1S/C27H29ClN2O3.C27H27F3N2O4.C24H22F3N3O3.C24H19F2N3O4S/c1-26(2,3)20-9-7-18(16-22(20)32-4)25(31)29-14-11-27(12-15-29)24-6-5-13-30(24)21-10-8-19(28)17-23(21)33-27;1-17(2)35-21-8-7-18(15-19(21)16-33)25(34)31-13-11-26(12-14-31)23-9-10-24(27(28,29)30)32(23)20-5-3-4-6-22(20)36-26;1-2-30-20-15-6-3-4-9-19(15)33-24(17(20)14-28-30)10-12-29(13-11-24)22(31)16-7-5-8-18(25)21(16)32-23(26)27;25-23(26)34(31,32)18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)33-24/h5-10,13,16-17H,11-12,14-15H2,1-4H3;3-10,15,17,33H,11-14,16H2,1-2H3;3-9,14,23H,2,10-13H2,1H3;1-10,23H,11-14H2
• InChIKey: AOWSSBGKVXEKNJ-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 256.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.46
LogP ≤ 5	19.96
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 (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 157183927) is (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1CO.CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1.

What is the InChIKey of (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is AOWSSBGKVXEKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3.C27H27F3N2O4.C24H22F3N3O3.C24H19F2N3O4S/c1-26(2,3)20-9-7-18(16-22(20)32-4)25(31)29-14-11-27(12-15-29)24-6-5-13-30(24)21-10-8-19(28)17-23(21)33-27;1-17(2)35-21-8-7-18(15-19(21)16-33)25(34)31-13-11-26(12-14-31)23-9-10-24(27(28,29)30)32(23)20-5-3-4-6-22(20)36-26;1-2-30-20-15-6-3-4-9-19(15)33-24(17(20)14-28-30)10-12-29(13-11-24)22(31)16-7-5-8-18(25)21(16)32-23(26)27;25-23(26)34(31,32)18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)33-24/h5-10,13,16-17H,11-12,14-15H2,1-4H3;3-10,15,17,33H,11-14,16H2,1-2H3;3-9,14,23H,2,10-13H2,1H3;1-10,23H,11-14H2.

What are the key properties of (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

(4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 1906.46 g/mol, XLogP of 19.96, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 157183927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).