ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate

C39H40F5N3O5 — CID 171825976

About ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate

ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate (PubChem CID 171825976) has the molecular formula C39H40F5N3O5 and a molecular weight of 725.76 g/mol. Its IUPAC name is ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate
• PubChem CID: 171825976
• Molecular Formula: C39H40F5N3O5
• Molecular Weight: 725.76 g/mol
• Exact Mass: 725.29
• IUPAC Name: ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1NC(=O)C(N(C)/C=C(CCN2CC(F)C2)\C(=C/C=O)C(F)(F)F)c2cccc(c2)Oc2cccc(C)c2-c2cc(C)c(F)c1c2
• InChI: InChI=1S/C39H40F5N3O5/c1-5-51-34(49)19-32-30-18-27(16-24(3)36(30)41)35-23(2)8-6-11-33(35)52-29-10-7-9-25(17-29)37(38(50)45-32)46(4)20-26(12-14-47-21-28(40)22-47)31(13-15-48)39(42,43)44/h6-11,13,15-18,20,28,32,37H,5,12,14,19,21-22H2,1-4H3,(H,45,50)/b26-20-,31-13+/t32-,37?/m0/s1
• InChIKey: REVWTFQRHXQOPJ-PDYRNQEBSA-N
• XLogP: 7.61
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.76
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate?

The IUPAC name of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate (CID 171825976) is ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate.

What is the SMILES notation for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate?

The canonical SMILES for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate is CCOC(=O)C[C@@H]1NC(=O)C(N(C)/C=C(CCN2CC(F)C2)\C(=C/C=O)C(F)(F)F)c2cccc(c2)Oc2cccc(C)c2-c2cc(C)c(F)c1c2.

What is the InChIKey of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate?

The InChIKey is REVWTFQRHXQOPJ-PDYRNQEBSA-N. The full InChI is InChI=1S/C39H40F5N3O5/c1-5-51-34(49)19-32-30-18-27(16-24(3)36(30)41)35-23(2)8-6-11-33(35)52-29-10-7-9-25(17-29)37(38(50)45-32)46(4)20-26(12-14-47-21-28(40)22-47)31(13-15-48)39(42,43)44/h6-11,13,15-18,20,28,32,37H,5,12,14,19,21-22H2,1-4H3,(H,45,50)/b26-20-,31-13+/t32-,37?/m0/s1.

What are the key properties of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate?

ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate has a molecular weight of 725.76 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-methylamino]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9,11,13(23),18,20-nonaen-17-yl]acetate is sourced from PubChem (CID 171825976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).