(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene

C23H24N4O — CID 16739949

IUPAC(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESCN1C/C=C/COCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)C1
InChIInChI=1S/C23H24N4O/c1-27-12-2-3-13-28-17-19-7-5-9-21(15-19)25-23-24-11-10-22(26-23)20-8-4-6-18(14-20)16-27/h2-11,14-15H,12-13,16-17H2,1H3,(H,24,25,26)/b3-2+
InChIKeyVNUICWVLRHUNJF-NSCUHMNNSA-N
MW372.47 g/mol
LogP4.41
Rot. Bonds

About (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene

(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene (PubChem CID 16739949) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene.

Molecular Properties

Compound Name(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
PubChem CID16739949
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESCN1C/C=C/COCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)C1
InChIInChI=1S/C23H24N4O/c1-27-12-2-3-13-28-17-19-7-5-9-21(15-19)25-23-24-11-10-22(26-23)20-8-4-6-18(14-20)16-27/h2-11,14-15H,12-13,16-17H2,1H3,(H,24,25,26)/b3-2+
InChIKeyVNUICWVLRHUNJF-NSCUHMNNSA-N
XLogP4.41
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The IUPAC name of (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene (CID 16739949) is (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene.
What is the SMILES notation for (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The canonical SMILES for (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene is CN1C/C=C/COCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)C1.
What is the InChIKey of (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The InChIKey is VNUICWVLRHUNJF-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H24N4O/c1-27-12-2-3-13-28-17-19-7-5-9-21(15-19)25-23-24-11-10-22(26-23)20-8-4-6-18(14-20)16-27/h2-11,14-15H,12-13,16-17H2,1H3,(H,24,25,26)/b3-2+.
What are the key properties of (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene has a molecular weight of 372.47 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene is sourced from PubChem (CID 16739949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).