(3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

C101H103Cl2F3N8O17S2 — CID 157385692

About (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

(3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (PubChem CID 157385692) has the molecular formula C101H103Cl2F3N8O17S2 and a molecular weight of 1893.01 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

Molecular Properties

• Compound Name: (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• PubChem CID: 157385692
• Molecular Formula: C101H103Cl2F3N8O17S2
• Molecular Weight: 1893.01 g/mol
• Exact Mass: 1890.62
• IUPAC Name: (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• SMILES: COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)O.Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)cc1Cl.O=C(c1ccc(S(=O)(=O)CCO)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H]
• InChI: InChI=1S/C26H27ClN2O3.C26H28N2O5.C25H23F3N2O5S.C24H23ClN2O4S.H2/c1-17-15-18(6-8-20(17)25(2,3)31)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)21-9-7-19(27)16-22(21)32-26;1-30-16-17-32-22-10-9-19(18-23(22)31-2)25(29)27-14-11-26(12-15-27)24-8-5-13-28(24)20-6-3-4-7-21(20)33-26;26-25(27,28)22-10-9-21-24(35-20-4-2-1-3-19(20)30(21)22)11-13-29(14-12-24)23(32)17-5-7-18(8-6-17)36(33,34)16-15-31;1-16-7-8-17(15-18(16)25)23(28)26-13-11-24(12-14-26)21-9-10-22(32(2,29)30)27(21)19-5-3-4-6-20(19)31-24;/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3;3-10,13,18H,11-12,14-17H2,1-2H3;1-10,31H,11-16H2;3-10,15H,11-14H2,1-2H3;1H
• InChIKey: BLKAZCQTQVWDLY-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 274.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.01
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The IUPAC name of (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (CID 157385692) is (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

What is the SMILES notation for (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The canonical SMILES for (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)O.Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)cc1Cl.O=C(c1ccc(S(=O)(=O)CCO)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].

What is the InChIKey of (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The InChIKey is BLKAZCQTQVWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.C26H28N2O5.C25H23F3N2O5S.C24H23ClN2O4S.H2/c1-17-15-18(6-8-20(17)25(2,3)31)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)21-9-7-19(27)16-22(21)32-26;1-30-16-17-32-22-10-9-19(18-23(22)31-2)25(29)27-14-11-26(12-15-27)24-8-5-13-28(24)20-6-3-4-7-21(20)33-26;26-25(27,28)22-10-9-21-24(35-20-4-2-1-3-19(20)30(21)22)11-13-29(14-12-24)23(32)17-5-7-18(8-6-17)36(33,34)16-15-31;1-16-7-8-17(15-18(16)25)23(28)26-13-11-24(12-14-26)21-9-10-22(32(2,29)30)27(21)19-5-3-4-6-20(19)31-24;/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3;3-10,13,18H,11-12,14-17H2,1-2H3;1-10,31H,11-16H2;3-10,15H,11-14H2,1-2H3;1H.

What are the key properties of (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

(3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen has a molecular weight of 1893.01 g/mol, XLogP of 17.62, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methylphenyl)-(1'-methylsulfonylspiro[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-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;[4-(2-hydroxyethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is sourced from PubChem (CID 157385692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).