(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen

C98H101Cl2FN12O10 — CID 158918218

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 158918218) has the molecular formula C98H101Cl2FN12O10 and a molecular weight of 1696.86 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen
• PubChem CID: 158918218
• Molecular Formula: C98H101Cl2FN12O10
• Molecular Weight: 1696.86 g/mol
• Exact Mass: 1694.71
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen
• SMILES: CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1F.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2O)CC1.[H][H]
• InChI: InChI=1S/C26H26ClFN2O3.C26H29N5O2.C24H23ClN2O2.C22H21N3O3.H2/c1-25(2,16-31)19-7-5-17(14-20(19)28)24(32)29-12-9-26(10-13-29)23-4-3-11-30(23)21-8-6-18(27)15-22(21)33-26;1-29-24-20-7-3-4-8-22(20)33-26(21(24)18-28-29)11-15-31(16-12-26)25(32)19-9-10-23(27-17-19)30-13-5-2-6-14-30;1-16-5-6-18(14-17(16)2)23(28)26-12-9-24(10-13-26)22-4-3-11-27(22)20-8-7-19(25)15-21(20)29-24;1-24-20-16-7-3-5-9-19(16)28-22(17(20)14-23-24)10-12-25(13-11-22)21(27)15-6-2-4-8-18(15)26;/h3-8,11,14-15,31H,9-10,12-13,16H2,1-2H3;3-4,7-10,17-18H,2,5-6,11-16H2,1H3;3-8,11,14-15H,9-10,12-13H2,1-2H3;2-9,14,26H,10-13H2,1H3;1H
• InChIKey: JHMQTRQVZYUMTM-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 220.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.86
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen (CID 158918218) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen is CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1F.Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2O)CC1.[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen?

The InChIKey is JHMQTRQVZYUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3.C26H29N5O2.C24H23ClN2O2.C22H21N3O3.H2/c1-25(2,16-31)19-7-5-17(14-20(19)28)24(32)29-12-9-26(10-13-29)23-4-3-11-30(23)21-8-6-18(27)15-22(21)33-26;1-29-24-20-7-3-4-8-22(20)33-26(21(24)18-28-29)11-15-31(16-12-26)25(32)19-9-10-23(27-17-19)30-13-5-2-6-14-30;1-16-5-6-18(14-17(16)2)23(28)26-12-9-24(10-13-26)22-4-3-11-27(22)20-8-7-19(25)15-21(20)29-24;1-24-20-16-7-3-5-9-19(16)28-22(17(20)14-23-24)10-12-25(13-11-22)21(27)15-6-2-4-8-18(15)26;/h3-8,11,14-15,31H,9-10,12-13,16H2,1-2H3;3-4,7-10,17-18H,2,5-6,11-16H2,1H3;3-8,11,14-15H,9-10,12-13H2,1-2H3;2-9,14,26H,10-13H2,1H3;1H.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 1696.86 g/mol, XLogP of 17.89, 7 rotatable bonds, 2 hydrogen bond donors, and 18 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)-(3,4-dimethylphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;(2-hydroxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 158918218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).