(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene

C21H20N4O2 — CID 16750331

IUPAC(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESC1=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C21H20N4O2/c1-2-9-27-15-17-10-18(13-22-12-17)20-6-7-23-21(25-20)24-19-5-3-4-16(11-19)14-26-8-1/h1-7,10-13H,8-9,14-15H2,(H,23,24,25)/b2-1-
InChIKeyTWRIPCVWWMPBCA-UPHRSURJSA-N
MW360.42 g/mol
LogP3.89
Rot. Bonds

About (16E)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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 16750331) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (16E)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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 CID16750331
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESC1=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C21H20N4O2/c1-2-9-27-15-17-10-18(13-22-12-17)20-6-7-23-21(25-20)24-19-5-3-4-16(11-19)14-26-8-1/h1-7,10-13H,8-9,14-15H2,(H,23,24,25)/b2-1-
InChIKeyTWRIPCVWWMPBCA-UPHRSURJSA-N
XLogP3.89
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14,19-dioxa-5,7,23,27-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16E)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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 16750331) is (16E)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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 C1=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1.
What is the InChIKey of (16E)-14,19-dioxa-5,7,23,27-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 TWRIPCVWWMPBCA-UPHRSURJSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-9-27-15-17-10-18(13-22-12-17)20-6-7-23-21(25-20)24-19-5-3-4-16(11-19)14-26-8-1/h1-7,10-13H,8-9,14-15H2,(H,23,24,25)/b2-1-.
What are the key properties of (16E)-14,19-dioxa-5,7,23,27-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)-14,19-dioxa-5,7,23,27-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 360.42 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14,19-dioxa-5,7,23,27-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 16750331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).