2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone

C24H23FN4O2 — CID 70966457

IUPAC2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone
SMILESO=C(CF)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C24H23FN4O2/c25-16-23(30)29-12-2-1-3-13-31-21-9-5-7-19(15-21)22-10-11-26-24(28-22)27-20-8-4-6-18(14-20)17-29/h1-2,4-11,14-15H,3,12-13,16-17H2,(H,26,27,28)/b2-1-
InChIKeyAYYOSEQTLNIBKH-UPHRSURJSA-N
MW418.47 g/mol
LogP4.52
Rot. Bonds1

About 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone

2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone (PubChem CID 70966457) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone
PubChem CID70966457
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone
SMILESO=C(CF)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C24H23FN4O2/c25-16-23(30)29-12-2-1-3-13-31-21-9-5-7-19(15-21)22-10-11-26-24(28-22)27-20-8-4-6-18(14-20)17-29/h1-2,4-11,14-15H,3,12-13,16-17H2,(H,26,27,28)/b2-1-
InChIKeyAYYOSEQTLNIBKH-UPHRSURJSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?
The IUPAC name of 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone (CID 70966457) is 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone is O=C(CF)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?
The InChIKey is AYYOSEQTLNIBKH-UPHRSURJSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-16-23(30)29-12-2-1-3-13-31-21-9-5-7-19(15-21)22-10-11-26-24(28-22)27-20-8-4-6-18(14-20)17-29/h1-2,4-11,14-15H,3,12-13,16-17H2,(H,26,27,28)/b2-1-.
What are the key properties of 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?
2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone has a molecular weight of 418.47 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone is sourced from PubChem (CID 70966457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).