N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C83H78Cl4F2N20O9 — CID 161178535

About N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 161178535) has the molecular formula C83H78Cl4F2N20O9 and a molecular weight of 1679.48 g/mol. Its IUPAC name is N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 161178535
• Molecular Formula: C83H78Cl4F2N20O9
• Molecular Weight: 1679.48 g/mol
• Exact Mass: 1676.50
• IUPAC Name: N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: C=CC(=O)NCc1cccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)c1.C=CC(=O)Nc1ccc(-c2cn3c(n2)c(-c2c(F)c(OC)cc(ON)c2F)cc2cnc(NC)nc23)cc1.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nc(C4CCN(C(=O)/C=C/CN(C)C)CC4)cn3c2n1
• InChI: InChI=1S/C29H33Cl2N7O3.C28H24Cl2N6O3.C26H21F2N7O3/c1-32-29-33-15-18-13-19(24-25(30)21(40-4)14-22(41-5)26(24)31)28-34-20(16-38(28)27(18)35-29)17-8-11-37(12-9-17)23(39)7-6-10-36(2)3;1-5-22(37)32-12-15-7-6-8-16(9-15)19-14-36-26-17(13-33-28(31-2)35-26)10-18(27(36)34-19)23-24(29)20(38-3)11-21(39-4)25(23)30;1-4-20(36)32-15-7-5-13(6-8-15)17-12-35-24-14(11-31-26(30-2)34-24)9-16(25(35)33-17)21-22(27)18(37-3)10-19(38-29)23(21)28/h6-7,13-17H,8-12H2,1-5H3,(H,32,33,35);5-11,13-14H,1,12H2,2-4H3,(H,32,37)(H,31,33,35);4-12H,1,29H2,2-3H3,(H,32,36)(H,30,31,34)/b7-6+
• InChIKey: USDDDULCMWSBGZ-KMXZHCNGSA-N
• XLogP: 15.23
• TPSA: 328.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.48
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 161178535) is N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is C=CC(=O)NCc1cccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)c1.C=CC(=O)Nc1ccc(-c2cn3c(n2)c(-c2c(F)c(OC)cc(ON)c2F)cc2cnc(NC)nc23)cc1.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nc(C4CCN(C(=O)/C=C/CN(C)C)CC4)cn3c2n1.

What is the InChIKey of N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is USDDDULCMWSBGZ-KMXZHCNGSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3.C28H24Cl2N6O3.C26H21F2N7O3/c1-32-29-33-15-18-13-19(24-25(30)21(40-4)14-22(41-5)26(24)31)28-34-20(16-38(28)27(18)35-29)17-8-11-37(12-9-17)23(39)7-6-10-36(2)3;1-5-22(37)32-12-15-7-6-8-16(9-15)19-14-36-26-17(13-33-28(31-2)35-26)10-18(27(36)34-19)23-24(29)20(38-3)11-21(39-4)25(23)30;1-4-20(36)32-15-7-5-13(6-8-15)17-12-35-24-14(11-31-26(30-2)34-24)9-16(25(35)33-17)21-22(27)18(37-3)10-19(38-29)23(21)28/h6-7,13-17H,8-12H2,1-5H3,(H,32,33,35);5-11,13-14H,1,12H2,2-4H3,(H,32,37)(H,31,33,35);4-12H,1,29H2,2-3H3,(H,32,36)(H,30,31,34)/b7-6+;;.

What are the key properties of N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 1679.48 g/mol, XLogP of 15.23, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(3-aminooxy-2,6-difluoro-5-methoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide;N-[[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]methyl]prop-2-enamide;(E)-1-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 161178535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).