3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone

C100H93Cl2F6N11O12S — CID 160910478

About 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone (PubChem CID 160910478) has the molecular formula C100H93Cl2F6N11O12S and a molecular weight of 1857.87 g/mol. Its IUPAC name is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone.

Molecular Properties

• Compound Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone
• PubChem CID: 160910478
• Molecular Formula: C100H93Cl2F6N11O12S
• Molecular Weight: 1857.87 g/mol
• Exact Mass: 1855.60
• IUPAC Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone
• SMILES: CCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2cccnc2-c2c3cnn2C)ccc1OC(C)C.N#Cc1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.O=C(c1ccc(S(=O)(=O)C2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
• InChI: InChI=1S/C26H24ClF3N2O3.C26H23F3N2O4S.C25H28N4O3.C23H18ClN3O2/c1-2-14-34-21-8-5-17(15-19(21)26(28,29)30)24(33)31-12-9-25(10-13-31)23-4-3-11-32(23)20-7-6-18(27)16-22(20)35-25;27-26(28,29)23-12-11-22-25(35-21-4-2-1-3-20(21)31(22)23)13-15-30(16-14-25)24(32)17-5-7-18(8-6-17)36(33,34)19-9-10-19;1-16(2)31-20-8-7-18(14-17(20)3)24(30)29-12-9-25(10-13-29)19-15-27-28(4)23(19)22-21(32-25)6-5-11-26-22;24-18-6-7-19-20(14-18)29-23(21-5-2-10-27(19)21)8-11-26(12-9-23)22(28)17-4-1-3-16(13-17)15-25/h3-8,11,15-16H,2,9-10,12-14H2,1H3;1-8,11-12,19H,9-10,13-16H2;5-8,11,14-16H,9-10,12-13H2,1-4H3;1-7,10,13-14H,8-9,11-12H2
• InChIKey: SQSAOYZVYHXWRP-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 240.05 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.87
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone?

The IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone (CID 160910478) is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone.

What is the SMILES notation for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone?

The canonical SMILES for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone is CCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2cccnc2-c2c3cnn2C)ccc1OC(C)C.N#Cc1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.O=C(c1ccc(S(=O)(=O)C2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.

What is the InChIKey of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone?

The InChIKey is SQSAOYZVYHXWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O3.C26H23F3N2O4S.C25H28N4O3.C23H18ClN3O2/c1-2-14-34-21-8-5-17(15-19(21)26(28,29)30)24(33)31-12-9-25(10-13-31)23-4-3-11-32(23)20-7-6-18(27)16-22(20)35-25;27-26(28,29)23-12-11-22-25(35-21-4-2-1-3-20(21)31(22)23)13-15-30(16-14-25)24(32)17-5-7-18(8-6-17)36(33,34)19-9-10-19;1-16(2)31-20-8-7-18(14-17(20)3)24(30)29-12-9-25(10-13-29)19-15-27-28(4)23(19)22-21(32-25)6-5-11-26-22;24-18-6-7-19-20(14-18)29-23(21-5-2-10-27(19)21)8-11-26(12-9-23)22(28)17-4-1-3-16(13-17)15-25/h3-8,11,15-16H,2,9-10,12-14H2,1H3;1-8,11-12,19H,9-10,13-16H2;5-8,11,14-16H,9-10,12-13H2,1-4H3;1-7,10,13-14H,8-9,11-12H2.

What are the key properties of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone?

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone has a molecular weight of 1857.87 g/mol, XLogP of 20.05, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;(4-cyclopropylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 160910478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).