(4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C96H91Cl3F5N9O12 — CID 158513876

About (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 158513876) has the molecular formula C96H91Cl3F5N9O12 and a molecular weight of 1764.18 g/mol. Its IUPAC name is (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 158513876
• Molecular Formula: C96H91Cl3F5N9O12
• Molecular Weight: 1764.18 g/mol
• Exact Mass: 1761.58
• IUPAC Name: (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)C.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C(F)(F)F.COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(O)c(F)c2)CC1.[H][H]
• InChI: InChI=1S/C27H29FN2O3.C24H20ClF3N2O3.C23H20Cl2N2O3.C22H20FN3O3.H2/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;1-32-19-7-4-15(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;1-29-19-7-5-15(24)13-17(19)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)18-6-4-16(25)14-20(18)30-23;1-25-20-15-4-2-3-5-19(15)29-22(16(20)13-24-25)8-10-26(11-9-22)21(28)14-6-7-18(27)17(23)12-14;/h5-10,13,16-17H,11-12,14-15H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,12-13,27H,8-11H2,1H3;1H
• InChIKey: HLJUNKDIJFGRGX-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 198.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.18
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 158513876) is (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)C.COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C(F)(F)F.COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(O)c(F)c2)CC1.[H][H].

What is the InChIKey of (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is HLJUNKDIJFGRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3.C24H20ClF3N2O3.C23H20Cl2N2O3.C22H20FN3O3.H2/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;1-32-19-7-4-15(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;1-29-19-7-5-15(24)13-17(19)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)18-6-4-16(25)14-20(18)30-23;1-25-20-15-4-2-3-5-19(15)29-22(16(20)13-24-25)8-10-26(11-9-22)21(28)14-6-7-18(27)17(23)12-14;/h5-10,13,16-17H,11-12,14-15H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,12-13,27H,8-11H2,1H3;1H.

What are the key properties of (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1764.18 g/mol, XLogP of 20.15, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-3-methoxyphenyl)-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(5-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone;(3-fluoro-4-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 158513876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).