1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

C99H95F2N11O14S2 — CID 161097907

About 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (PubChem CID 161097907) has the molecular formula C99H95F2N11O14S2 and a molecular weight of 1765.04 g/mol. Its IUPAC name is 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.

Molecular Properties

• Compound Name: 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
• PubChem CID: 161097907
• Molecular Formula: C99H95F2N11O14S2
• Molecular Weight: 1765.04 g/mol
• Exact Mass: 1763.65
• IUPAC Name: 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(F)ccc23)cc1.CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(F)c1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1S(C)(=O)=O
• InChI: InChI=1S/C26H25N3O3.C25H25FN2O4S.C25H23N3O4S.C23H22FN3O3/c1-3-19-7-8-20(16-22(19)31-2)25(30)28-13-10-26(11-14-28)24-5-4-12-29(24)21-9-6-18(17-27)15-23(21)32-26;1-17(2)33(30,31)19-9-7-18(8-10-19)24(29)27-15-13-25(14-16-27)22-11-12-23(26)28(22)20-5-3-4-6-21(20)32-25;1-17-15-18(7-9-22(17)33(2,30)31)24(29)27-13-11-25(12-14-27)23-10-8-19(16-26)28(23)20-5-3-4-6-21(20)32-25;1-26-21-17-5-3-4-6-20(17)30-23(18(21)14-25-26)9-11-27(12-10-23)22(28)16-8-7-15(29-2)13-19(16)24/h4-9,12,15-16H,3,10-11,13-14H2,1-2H3;3-12,17H,13-16H2,1-2H3;3-10,15H,11-14H2,1-2H3;3-8,13-14H,9-12H2,1-2H3
• InChIKey: UIAOSKFQZWRVJC-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 285.09 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.04
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?

The IUPAC name of 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (CID 161097907) is 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.

What is the SMILES notation for 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?

The canonical SMILES for 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(F)ccc23)cc1.CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(F)c1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1S(C)(=O)=O.

What is the InChIKey of 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?

The InChIKey is UIAOSKFQZWRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C25H25FN2O4S.C25H23N3O4S.C23H22FN3O3/c1-3-19-7-8-20(16-22(19)31-2)25(30)28-13-10-26(11-14-28)24-5-4-12-29(24)21-9-6-18(17-27)15-23(21)32-26;1-17(2)33(30,31)19-9-7-18(8-10-19)24(29)27-15-13-25(14-16-27)22-11-12-23(26)28(22)20-5-3-4-6-21(20)32-25;1-17-15-18(7-9-22(17)33(2,30)31)24(29)27-13-11-25(12-14-27)23-10-8-19(16-26)28(23)20-5-3-4-6-21(20)32-25;1-26-21-17-5-3-4-6-20(17)30-23(18(21)14-25-26)9-11-27(12-10-23)22(28)16-8-7-15(29-2)13-19(16)24/h4-9,12,15-16H,3,10-11,13-14H2,1-2H3;3-12,17H,13-16H2,1-2H3;3-10,15H,11-14H2,1-2H3;3-8,13-14H,9-12H2,1-2H3.

What are the key properties of 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?

1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile has a molecular weight of 1765.04 g/mol, XLogP of 16.11, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile;(2-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;1-(3-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is sourced from PubChem (CID 161097907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).