N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C95H96F4N20O22S5 — CID 159295077

About N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 159295077) has the molecular formula C95H96F4N20O22S5 and a molecular weight of 2106.26 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 159295077
• Molecular Formula: C95H96F4N20O22S5
• Molecular Weight: 2106.26 g/mol
• Exact Mass: 2104.55
• IUPAC Name: N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: C=CC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.C=CCC(O)C1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.C=CCC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC(C(O)C=C(F)F)CO3)cc1C#N.Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC(CC=C(F)F)CO3)cc1C#N
• InChI: InChI=1S/C20H22N4O5S.C19H18F2N4O5S.C19H18F2N4O4S.C19H20N4O4S.C18H18N4O4S/c1-4-5-16(25)15-11-29-19-17(30(27,28)23-15)10-24(3)18(19)20(26)22-14-7-6-12(2)13(8-14)9-21;1-10-3-4-12(5-11(10)7-22)23-19(27)17-18-15(8-25(17)2)31(28,29)24-13(9-30-18)14(26)6-16(20)21;1-11-3-4-13(7-12(11)8-22)23-19(26)17-18-15(9-25(17)2)30(27,28)24-14(10-29-18)5-6-16(20)21;1-4-5-15-11-27-18-16(28(25,26)22-15)10-23(3)17(18)19(24)21-14-7-6-12(2)13(8-14)9-20;1-4-13-10-26-17-15(27(24,25)21-13)9-22(3)16(17)18(23)20-14-6-5-11(2)12(7-14)8-19/h4,6-8,10,15-16,23,25H,1,5,11H2,2-3H3,(H,22,26);3-6,8,13-14,24,26H,9H2,1-2H3,(H,23,27);3-4,6-7,9,14,24H,5,10H2,1-2H3,(H,23,26);4,6-8,10,15,22H,1,5,11H2,2-3H3,(H,21,24);4-7,9,13,21H,1,10H2,2-3H3,(H,20,23)
• InChIKey: LAPODDBWVCLJDQ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 606.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.26
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 159295077) is N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is C=CC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.C=CCC(O)C1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.C=CCC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC(C(O)C=C(F)F)CO3)cc1C#N.Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC(CC=C(F)F)CO3)cc1C#N.

What is the InChIKey of N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is LAPODDBWVCLJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S.C19H18F2N4O5S.C19H18F2N4O4S.C19H20N4O4S.C18H18N4O4S/c1-4-5-16(25)15-11-29-19-17(30(27,28)23-15)10-24(3)18(19)20(26)22-14-7-6-12(2)13(8-14)9-21;1-10-3-4-12(5-11(10)7-22)23-19(27)17-18-15(8-25(17)2)31(28,29)24-13(9-30-18)14(26)6-16(20)21;1-11-3-4-13(7-12(11)8-22)23-19(26)17-18-15(9-25(17)2)30(27,28)24-14(10-29-18)5-6-16(20)21;1-4-5-15-11-27-18-16(28(25,26)22-15)10-23(3)17(18)19(24)21-14-7-6-12(2)13(8-14)9-20;1-4-13-10-26-17-15(27(24,25)21-13)9-22(3)16(17)18(23)20-14-6-5-11(2)12(7-14)8-19/h4,6-8,10,15-16,23,25H,1,5,11H2,2-3H3,(H,22,26);3-6,8,13-14,24,26H,9H2,1-2H3,(H,23,27);3-4,6-7,9,14,24H,5,10H2,1-2H3,(H,23,26);4,6-8,10,15,22H,1,5,11H2,2-3H3,(H,21,24);4-7,9,13,21H,1,10H2,2-3H3,(H,20,23).

What are the key properties of N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 2106.26 g/mol, XLogP of 9.49, 20 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-methylphenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 159295077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).