(4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C96H93Cl2F4N11O10 — CID 161343508

About (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 161343508) has the molecular formula C96H93Cl2F4N11O10 and a molecular weight of 1707.76 g/mol. Its IUPAC name is (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 161343508
• Molecular Formula: C96H93Cl2F4N11O10
• Molecular Weight: 1707.76 g/mol
• Exact Mass: 1705.64
• IUPAC Name: (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1C(C)(C)C.Cn1c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cccc1=O.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1.O=C(c1ccc(C(F)(F)F)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].[H][H]
• InChI: InChI=1S/C27H30N2O2.C24H22N4O3.C23H17ClF4N2O2.C22H20ClN3O3.2H2/c1-19-18-20(11-12-21(19)26(2,3)4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)22-8-5-6-9-23(22)31-27;1-27-22-17-4-2-3-5-21(17)31-24(18(22)14-25-27)8-10-28(11-9-24)23(30)20-13-15-12-16(29)6-7-19(15)26-20;24-15-4-6-18-19(13-15)32-22(20-2-1-9-30(18)20)7-10-29(11-8-22)21(31)16-5-3-14(12-17(16)25)23(26,27)28;1-24-17(4-2-6-20(24)27)21(28)25-12-9-22(10-13-25)19-5-3-11-26(19)16-8-7-15(23)14-18(16)29-22;;/h5-12,15,18H,13-14,16-17H2,1-4H3;2-7,12-14,26,29H,8-11H2,1H3;1-6,9,12-13H,7-8,10-11H2;2-8,11,14H,9-10,12-13H2,1H3;2*1H
• InChIKey: VMZKTAGYVYYMNW-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 208.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.76
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 161343508) is (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(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-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1C(C)(C)C.Cn1c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cccc1=O.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1.O=C(c1ccc(C(F)(F)F)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].[H][H].

What is the InChIKey of (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is VMZKTAGYVYYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C24H22N4O3.C23H17ClF4N2O2.C22H20ClN3O3.2H2/c1-19-18-20(11-12-21(19)26(2,3)4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)22-8-5-6-9-23(22)31-27;1-27-22-17-4-2-3-5-21(17)31-24(18(22)14-25-27)8-10-28(11-9-24)23(30)20-13-15-12-16(29)6-7-19(15)26-20;24-15-4-6-18-19(13-15)32-22(20-2-1-9-30(18)20)7-10-29(11-8-22)21(31)16-5-3-14(12-17(16)25)23(26,27)28;1-24-17(4-2-6-20(24)27)21(28)25-12-9-22(10-13-25)19-5-3-11-26(19)16-8-7-15(23)14-18(16)29-22;;/h5-12,15,18H,13-14,16-17H2,1-4H3;2-7,12-14,26,29H,8-11H2,1H3;1-6,9,12-13H,7-8,10-11H2;2-8,11,14H,9-10,12-13H2,1H3;2*1H.

What are the key properties of (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1707.76 g/mol, XLogP of 19.06, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-3-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;6-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-methylpyridin-2-one;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(5-hydroxy-1H-indol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 161343508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).