(13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one

C36H41F3N6O5 — CID 174019155

About (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one

(13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one (PubChem CID 174019155) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one.

Molecular Properties

• Compound Name: (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one
• PubChem CID: 174019155
• Molecular Formula: C36H41F3N6O5
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.31
• IUPAC Name: (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)cccc2OCC(O)C2(OCC(F)F)C=C3C(C(C)C)N/C=C\C2)[C@@H](C)C1
• InChI: InChI=1S/C36H41F3N6O5/c1-6-29(47)43-13-14-44(22(5)17-43)33-23-15-21(4)32-30-24(37)9-7-10-26(30)49-18-27(46)36(50-19-28(38)39)11-8-12-40-31(20(2)3)25(16-36)45(34(23)41-32)35(48)42-33/h6-10,12,15-16,20,22,27-28,31,40,46H,1,11,13-14,17-19H2,2-5H3/b12-8-,25-16?/t22-,27?,31?,36?/m0/s1
• InChIKey: KVIIJCAEKIMNFN-XZBOFASMSA-N
• XLogP: 4.28
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one?

The IUPAC name of (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one (CID 174019155) is (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one.

What is the SMILES notation for (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one?

The canonical SMILES for (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)cccc2OCC(O)C2(OCC(F)F)C=C3C(C(C)C)N/C=C\C2)[C@@H](C)C1.

What is the InChIKey of (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one?

The InChIKey is KVIIJCAEKIMNFN-XZBOFASMSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-6-29(47)43-13-14-44(22(5)17-43)33-23-15-21(4)32-30-24(37)9-7-10-26(30)49-18-27(46)36(50-19-28(38)39)11-8-12-40-31(20(2)3)25(16-36)45(34(23)41-32)35(48)42-33/h6-10,12,15-16,20,22,27-28,31,40,46H,1,11,13-14,17-19H2,2-5H3/b12-8-,25-16?/t22-,27?,31?,36?/m0/s1.

What are the key properties of (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one?

(13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one has a molecular weight of 694.76 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z)-11-(2,2-difluoroethoxy)-3-fluoro-10-hydroxy-24-methyl-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-8-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.111,17.02,7.022,26]heptacosa-1(25),2(7),3,5,13,17(27),20,22(26),23-nonaen-19-one is sourced from PubChem (CID 174019155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).