(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

C69H70F2N12O7S2 — CID 156500221

About (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (PubChem CID 156500221) has the molecular formula C69H70F2N12O7S2 and a molecular weight of 1281.53 g/mol. Its IUPAC name is (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
• PubChem CID: 156500221
• Molecular Formula: C69H70F2N12O7S2
• Molecular Weight: 1281.53 g/mol
• Exact Mass: 1280.49
• IUPAC Name: (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2cccc(F)c12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2c(F)cccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2ccccc12
• InChI: InChI=1S/C23H23FN4O3.C23H23FN4O2S.C23H24N4O2S/c1-13-19(31-18-5-3-4-16(24)21(13)18)12-28(2)20(29)9-6-14-10-15-7-8-17(25)23(30)27-22(15)26-11-14;1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14;1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-6,9-11,17H,7-8,12,25H2,1-2H3,(H,26,27,30);3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30);3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b2*9-6+;10-7+/t17-;2*18-/m000/s1
• InChIKey: PLFAYPBHQORVMS-FXRCSXFLSA-N
• XLogP: 10.28
• TPSA: 278.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1281.53
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (CID 156500221) is (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2cccc(F)c12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2c(F)cccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2ccccc12.

What is the InChIKey of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The InChIKey is PLFAYPBHQORVMS-FXRCSXFLSA-N. The full InChI is InChI=1S/C23H23FN4O3.C23H23FN4O2S.C23H24N4O2S/c1-13-19(31-18-5-3-4-16(24)21(13)18)12-28(2)20(29)9-6-14-10-15-7-8-17(25)23(30)27-22(15)26-11-14;1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14;1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-6,9-11,17H,7-8,12,25H2,1-2H3,(H,26,27,30);3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30);3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b2*9-6+;10-7+/t17-;2*18-/m000/s1.

What are the key properties of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 1281.53 g/mol, XLogP of 10.28, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 156500221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).