(16E)-23-fluoro-14-methyl-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-decaene

C23H23FN4O — CID 16739835

IUPAC(16E)-23-fluoro-14-methyl-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-decaene
SMILESCN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C23H23FN4O/c1-28-10-3-2-4-11-29-21-14-18(13-19(24)15-21)22-8-9-25-23(27-22)26-20-7-5-6-17(12-20)16-28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,25,26,27)/b3-2-
InChIKeyMDPQZSCXKLJMQD-IHWYPQMZSA-N
MW390.46 g/mol
LogP4.80
Rot. Bonds

About (16E)-23-fluoro-14-methyl-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-decaene

(16E)-23-fluoro-14-methyl-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-decaene (PubChem CID 16739835) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is (16E)-23-fluoro-14-methyl-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-decaene.

Molecular Properties

Compound Name(16E)-23-fluoro-14-methyl-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-decaene
PubChem CID16739835
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name(16E)-23-fluoro-14-methyl-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-decaene
SMILESCN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C23H23FN4O/c1-28-10-3-2-4-11-29-21-14-18(13-19(24)15-21)22-8-9-25-23(27-22)26-20-7-5-6-17(12-20)16-28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,25,26,27)/b3-2-
InChIKeyMDPQZSCXKLJMQD-IHWYPQMZSA-N
XLogP4.80
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-23-fluoro-14-methyl-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-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-23-fluoro-14-methyl-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-decaene?
The IUPAC name of (16E)-23-fluoro-14-methyl-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-decaene (CID 16739835) is (16E)-23-fluoro-14-methyl-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-decaene.
What is the SMILES notation for (16E)-23-fluoro-14-methyl-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-decaene?
The canonical SMILES for (16E)-23-fluoro-14-methyl-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-decaene is CN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16E)-23-fluoro-14-methyl-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-decaene?
The InChIKey is MDPQZSCXKLJMQD-IHWYPQMZSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-28-10-3-2-4-11-29-21-14-18(13-19(24)15-21)22-8-9-25-23(27-22)26-20-7-5-6-17(12-20)16-28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,25,26,27)/b3-2-.
What are the key properties of (16E)-23-fluoro-14-methyl-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-decaene?
(16E)-23-fluoro-14-methyl-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-decaene has a molecular weight of 390.46 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-23-fluoro-14-methyl-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-decaene is sourced from PubChem (CID 16739835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).