1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

C78H79F3N8O11S — CID 157175674

About 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (PubChem CID 157175674) has the molecular formula C78H79F3N8O11S and a molecular weight of 1393.60 g/mol. Its IUPAC name is 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• PubChem CID: 157175674
• Molecular Formula: C78H79F3N8O11S
• Molecular Weight: 1393.60 g/mol
• Exact Mass: 1392.55
• IUPAC Name: 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2)CC1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c(CO)c1.Cn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2C(F)F)CC1.[H][H]
• InChI: InChI=1S/C28H30N2O5S.C27H27N3O4.C23H20F3N3O2.H2/c1-19(31)22-13-14-25-28(35-24-8-6-5-7-23(24)30(22)25)15-17-29(18-16-28)26(32)20-9-11-21(12-10-20)36(33,34)27(2,3)4;1-18(2)33-21-8-9-22(19(15-21)17-31)26(32)29-13-11-27(12-14-29)25-10-7-20(16-28)30(25)23-5-3-4-6-24(23)34-27;1-28-20-17-12-14(24)6-7-19(17)31-23(18(20)13-27-28)8-10-29(11-9-23)22(30)16-5-3-2-4-15(16)21(25)26;/h5-14H,15-18H2,1-4H3;3-10,15,18,31H,11-14,17H2,1-2H3;2-7,12-13,21H,8-11H2,1H3;1H
• InChIKey: ANYYLYBSLRQCNM-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 220.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.60
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The IUPAC name of 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (CID 157175674) is 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

What is the SMILES notation for 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The canonical SMILES for 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2)CC1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c(CO)c1.Cn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2C(F)F)CC1.[H][H].

What is the InChIKey of 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The InChIKey is ANYYLYBSLRQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S.C27H27N3O4.C23H20F3N3O2.H2/c1-19(31)22-13-14-25-28(35-24-8-6-5-7-23(24)30(22)25)15-17-29(18-16-28)26(32)20-9-11-21(12-10-20)36(33,34)27(2,3)4;1-18(2)33-21-8-9-22(19(15-21)17-31)26(32)29-13-11-27(12-14-29)25-10-7-20(16-28)30(25)23-5-3-4-6-24(23)34-27;1-28-20-17-12-14(24)6-7-19(17)31-23(18(20)13-27-28)8-10-29(11-9-23)22(30)16-5-3-2-4-15(16)21(25)26;/h5-14H,15-18H2,1-4H3;3-10,15,18,31H,11-14,17H2,1-2H3;2-7,12-13,21H,8-11H2,1H3;1H.

What are the key properties of 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen has a molecular weight of 1393.60 g/mol, XLogP of 13.86, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-tert-butylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;[2-(difluoromethyl)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[2-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is sourced from PubChem (CID 157175674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).