(4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C102H105Cl2F2N9O14S2 — CID 157254289

About (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

(4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 157254289) has the molecular formula C102H105Cl2F2N9O14S2 and a molecular weight of 1854.05 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• PubChem CID: 157254289
• Molecular Formula: C102H105Cl2F2N9O14S2
• Molecular Weight: 1854.05 g/mol
• Exact Mass: 1851.66
• IUPAC Name: (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)cc1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.CCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.O=C(c1cc(F)cc(Cl)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
• InChI: InChI=1S/C27H30FN3O3.C27H30N2O4S.C26H28N2O5S.C22H17Cl2FN2O2/c1-5-31-25-21-15-20(28)7-9-24(21)34-27(22(25)16-29-31)10-12-30(13-11-27)26(32)19-6-8-23(18(4)14-19)33-17(2)3;1-26(2,3)20-11-9-19(10-12-20)25(30)28-17-15-27(16-18-28)23-13-14-24(34(4,31)32)29(23)21-7-5-6-8-22(21)33-27;1-18(2)32-22-11-10-19(17-23(22)34(3,30)31)25(29)27-15-12-26(13-16-27)24-9-6-14-28(24)20-7-4-5-8-21(20)33-26;23-15-3-4-18-19(13-15)29-22(20-2-1-7-27(18)20)5-8-26(9-6-22)21(28)14-10-16(24)12-17(25)11-14/h6-9,14-17H,5,10-13H2,1-4H3;5-14H,15-18H2,1-4H3;4-11,14,17-18H,12-13,15-16H2,1-3H3;1-4,7,10-13H,5-6,8-9H2
• InChIKey: AWRYUZCOEUPSIU-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 237.51 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.05
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The IUPAC name of (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 157254289) is (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

What is the SMILES notation for (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The canonical SMILES for (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)cc1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.CCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.O=C(c1cc(F)cc(Cl)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.

What is the InChIKey of (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The InChIKey is AWRYUZCOEUPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3.C27H30N2O4S.C26H28N2O5S.C22H17Cl2FN2O2/c1-5-31-25-21-15-20(28)7-9-24(21)34-27(22(25)16-29-31)10-12-30(13-11-27)26(32)19-6-8-23(18(4)14-19)33-17(2)3;1-26(2,3)20-11-9-19(10-12-20)25(30)28-17-15-27(16-18-28)23-13-14-24(34(4,31)32)29(23)21-7-5-6-8-22(21)33-27;1-18(2)32-22-11-10-19(17-23(22)34(3,30)31)25(29)27-15-12-26(13-16-27)24-9-6-14-28(24)20-7-4-5-8-21(20)33-26;23-15-3-4-18-19(13-15)29-22(20-2-1-7-27(18)20)5-8-26(9-6-22)21(28)14-10-16(24)12-17(25)11-14/h6-9,14-17H,5,10-13H2,1-4H3;5-14H,15-18H2,1-4H3;4-11,14,17-18H,12-13,15-16H2,1-3H3;1-4,7,10-13H,5-6,8-9H2.

What are the key properties of (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

(4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 1854.05 g/mol, XLogP of 19.67, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-5-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(3-methylsulfonyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 157254289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).