(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen

C99H104ClFN12O12 — CID 159516578

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (PubChem CID 159516578) has the molecular formula C99H104ClFN12O12 and a molecular weight of 1708.44 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
• PubChem CID: 159516578
• Molecular Formula: C99H104ClFN12O12
• Molecular Weight: 1708.44 g/mol
• Exact Mass: 1706.76
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
• SMILES: COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C)ccc23)cc1OC.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(F)c1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(CC(C)(C)O)cc2)CC1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3[nH]ncc3c2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C27H30N2O5.C26H29N3O3.C23H20ClFN2O2.C23H21N5O2.2H2/c1-19-8-11-25-27(34-22-7-5-4-6-21(22)29(19)25)12-14-28(15-13-27)26(30)20-9-10-23(24(18-20)32-3)33-17-16-31-2;1-25(2,31)16-18-8-10-19(11-9-18)24(30)29-14-12-26(13-15-29)21-17-28(3)27-23(21)20-6-4-5-7-22(20)32-26;1-15-4-6-17(18(25)13-15)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-5-16(24)14-20(19)29-23;1-27-14-18-21(26-27)17-4-2-3-5-20(17)30-23(18)8-10-28(11-9-23)22(29)15-6-7-19-16(12-15)13-24-25-19;;/h4-11,18H,12-17H2,1-3H3;4-11,17,31H,12-16H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,12-14H,8-11H2,1H3,(H,24,25);2*1H
• InChIKey: MBGUIBYJCQFTCO-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 240.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.44
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (CID 159516578) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C)ccc23)cc1OC.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(F)c1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(CC(C)(C)O)cc2)CC1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3[nH]ncc3c2)CC1.[H][H].[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The InChIKey is MBGUIBYJCQFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5.C26H29N3O3.C23H20ClFN2O2.C23H21N5O2.2H2/c1-19-8-11-25-27(34-22-7-5-4-6-21(22)29(19)25)12-14-28(15-13-27)26(30)20-9-10-23(24(18-20)32-3)33-17-16-31-2;1-25(2,31)16-18-8-10-19(11-9-18)24(30)29-14-12-26(13-15-29)21-17-28(3)27-23(21)20-6-4-5-7-22(20)32-26;1-15-4-6-17(18(25)13-15)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-5-16(24)14-20(19)29-23;1-27-14-18-21(26-27)17-4-2-3-5-20(17)30-23(18)8-10-28(11-9-23)22(29)15-6-7-19-16(12-15)13-24-25-19;;/h4-11,18H,12-17H2,1-3H3;4-11,17,31H,12-16H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;2-7,12-14H,8-11H2,1H3,(H,24,25);2*1H.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen has a molecular weight of 1708.44 g/mol, XLogP of 17.35, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-fluoro-4-methylphenyl)methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1H-indazol-5-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159516578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).