tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C64H62F3N15O10 — CID 158107153

About tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 158107153) has the molecular formula C64H62F3N15O10 and a molecular weight of 1258.29 g/mol. Its IUPAC name is tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 158107153
• Molecular Formula: C64H62F3N15O10
• Molecular Weight: 1258.29 g/mol
• Exact Mass: 1257.48
• IUPAC Name: tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: CC(C)(C)OC(=O)N1C(=O)c2cc(F)ccc2OC/C=C/Cn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)N1C(=O)c2cc(F)ccc2OCCCCn2cnnc2-c2cccc1n2.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(F)cc21
• InChI: InChI=1S/C23H24FN5O4.C23H22FN5O4.C18H16FN5O2/c2*1-23(2,3)33-22(31)29-19-8-6-7-17(26-19)20-27-25-14-28(20)11-4-5-12-32-18-10-9-15(24)13-16(18)21(29)30;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15/h6-10,13-14H,4-5,11-12H2,1-3H3;4-10,13-14H,11-12H2,1-3H3;3-7,10-11H,1-2,8-9H2,(H,21,22,25)/b;5-4+
• InChIKey: FPZBJLWYJYYVBG-YHVJRZKVSA-N
• XLogP: 11.15
• TPSA: 280.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.29
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 158107153) is tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CC(C)(C)OC(=O)N1C(=O)c2cc(F)ccc2OC/C=C/Cn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)N1C(=O)c2cc(F)ccc2OCCCCn2cnnc2-c2cccc1n2.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(F)cc21.

What is the InChIKey of tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is FPZBJLWYJYYVBG-YHVJRZKVSA-N. The full InChI is InChI=1S/C23H24FN5O4.C23H22FN5O4.C18H16FN5O2/c2*1-23(2,3)33-22(31)29-19-8-6-7-17(26-19)20-27-25-14-28(20)11-4-5-12-32-18-10-9-15(24)13-16(18)21(29)30;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15/h6-10,13-14H,4-5,11-12H2,1-3H3;4-10,13-14H,11-12H2,1-3H3;3-7,10-11H,1-2,8-9H2,(H,21,22,25)/b;5-4+;.

What are the key properties of tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 1258.29 g/mol, XLogP of 11.15, 0 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8E)-15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-fluoro-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 158107153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).