(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile

C100H94ClF8N11O14S — CID 161178735

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile (PubChem CID 161178735) has the molecular formula C100H94ClF8N11O14S and a molecular weight of 1893.42 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile
• PubChem CID: 161178735
• Molecular Formula: C100H94ClF8N11O14S
• Molecular Weight: 1893.42 g/mol
• Exact Mass: 1891.63
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile
• SMILES: COc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)ccc1OC(C)C.Cc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(F)(F)F
• InChI: InChI=1S/C27H27N3O3.C26H29N3O5S.C24H20ClF3N2O3.C23H18F5N3O3/c1-18(2)32-23-9-7-21(15-19(23)3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)22-8-6-20(17-28)16-24(22)33-27;1-17(2)35(31,32)18-9-10-20(23(15-18)33-4)25(30)29-13-11-26(12-14-29)21-16-27-28(3)24(21)19-7-5-6-8-22(19)34-26;1-15-13-17(32-24(26,27)28)5-6-18(15)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)19-7-4-16(25)14-20(19)33-23;24-21(25)33-17-7-3-2-6-15(17)20(32)30-11-9-22(10-12-30)16-13-29-31(23(26,27)28)19(16)14-5-1-4-8-18(14)34-22/h4-9,12,15-16,18H,10-11,13-14H2,1-3H3;5-10,15-17H,11-14H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-8,13,21H,9-12H2
• InChIKey: USDWEUNAZFCJLU-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 258.51 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.42
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile (CID 161178735) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile is COc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)ccc1OC(C)C.Cc1cc(OC(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(F)(F)F.

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The InChIKey is USDWEUNAZFCJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3.C26H29N3O5S.C24H20ClF3N2O3.C23H18F5N3O3/c1-18(2)32-23-9-7-21(15-19(23)3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)22-8-6-20(17-28)16-24(22)33-27;1-17(2)35(31,32)18-9-10-20(23(15-18)33-4)25(30)29-13-11-26(12-14-29)21-16-27-28(3)24(21)19-7-5-6-8-22(19)34-26;1-15-13-17(32-24(26,27)28)5-6-18(15)22(31)29-11-8-23(9-12-29)21-3-2-10-30(21)19-7-4-16(25)14-20(19)33-23;24-21(25)33-17-7-3-2-6-15(17)20(32)30-11-9-22(10-12-30)16-13-29-31(23(26,27)28)19(16)14-5-1-4-8-18(14)34-22/h4-9,12,15-16,18H,10-11,13-14H2,1-3H3;5-10,15-17H,11-14H2,1-4H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-8,13,21H,9-12H2.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile has a molecular weight of 1893.42 g/mol, XLogP of 19.78, 12 rotatable bonds, 0 hydrogen bond donors, and 21 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-methyl-4-(trifluoromethoxy)phenyl]methanone;[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;(2-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile is sourced from PubChem (CID 161178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).