(16E)-23-fluoro-3,14-dimethyl-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

C24H25FN4O — CID 16739868

IUPAC(16E)-23-fluoro-3,14-dimethyl-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
SMILESCc1cnc2nc1-c1cc(F)cc(c1)OCC/C=C\CN(C)Cc1cccc(c1)N2
InChIInChI=1S/C24H25FN4O/c1-17-15-26-24-27-21-8-6-7-18(11-21)16-29(2)9-4-3-5-10-30-22-13-19(23(17)28-24)12-20(25)14-22/h3-4,6-8,11-15H,5,9-10,16H2,1-2H3,(H,26,27,28)/b4-3-
InChIKeyWIOMOUGQOGKTQE-ARJAWSKDSA-N
MW404.49 g/mol
LogP5.11
Rot. Bonds

About (16E)-23-fluoro-3,14-dimethyl-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-3,14-dimethyl-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 16739868) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is (16E)-23-fluoro-3,14-dimethyl-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-3,14-dimethyl-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 CID16739868
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name(16E)-23-fluoro-3,14-dimethyl-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
SMILESCc1cnc2nc1-c1cc(F)cc(c1)OCC/C=C\CN(C)Cc1cccc(c1)N2
InChIInChI=1S/C24H25FN4O/c1-17-15-26-24-27-21-8-6-7-18(11-21)16-29(2)9-4-3-5-10-30-22-13-19(23(17)28-24)12-20(25)14-22/h3-4,6-8,11-15H,5,9-10,16H2,1-2H3,(H,26,27,28)/b4-3-
InChIKeyWIOMOUGQOGKTQE-ARJAWSKDSA-N
XLogP5.11
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-23-fluoro-3,14-dimethyl-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-3,14-dimethyl-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-3,14-dimethyl-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 16739868) is (16E)-23-fluoro-3,14-dimethyl-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-3,14-dimethyl-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-3,14-dimethyl-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 Cc1cnc2nc1-c1cc(F)cc(c1)OCC/C=C\CN(C)Cc1cccc(c1)N2.
What is the InChIKey of (16E)-23-fluoro-3,14-dimethyl-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 WIOMOUGQOGKTQE-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-17-15-26-24-27-21-8-6-7-18(11-21)16-29(2)9-4-3-5-10-30-22-13-19(23(17)28-24)12-20(25)14-22/h3-4,6-8,11-15H,5,9-10,16H2,1-2H3,(H,26,27,28)/b4-3-.
What are the key properties of (16E)-23-fluoro-3,14-dimethyl-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-3,14-dimethyl-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 404.49 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-23-fluoro-3,14-dimethyl-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 16739868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).