14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one

C20H14N6O3 — CID 162640280

IUPAC14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one
SMILESCOc1ccc(/N=N/c2c(N)nn3c(=O)c4cc5ccccc5oc4nc23)cc1
InChIInChI=1S/C20H14N6O3/c1-28-13-8-6-12(7-9-13)23-24-16-17(21)25-26-18(16)22-19-14(20(26)27)10-11-4-2-3-5-15(11)29-19/h2-10H,1H3,(H2,21,25)/b24-23+
InChIKeyBPLHFGRFMLRFSQ-WCWDXBQESA-N
MW386.37 g/mol
LogP4.00
Rot. Bonds3

About 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one

14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one (PubChem CID 162640280) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one.

Molecular Properties

Compound Name14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one
PubChem CID162640280
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one
SMILESCOc1ccc(/N=N/c2c(N)nn3c(=O)c4cc5ccccc5oc4nc23)cc1
InChIInChI=1S/C20H14N6O3/c1-28-13-8-6-12(7-9-13)23-24-16-17(21)25-26-18(16)22-19-14(20(26)27)10-11-4-2-3-5-15(11)29-19/h2-10H,1H3,(H2,21,25)/b24-23+
InChIKeyBPLHFGRFMLRFSQ-WCWDXBQESA-N
XLogP4.00
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one?
The IUPAC name of 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one (CID 162640280) is 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one.
What is the SMILES notation for 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one?
The canonical SMILES for 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one is COc1ccc(/N=N/c2c(N)nn3c(=O)c4cc5ccccc5oc4nc23)cc1.
What is the InChIKey of 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one?
The InChIKey is BPLHFGRFMLRFSQ-WCWDXBQESA-N. The full InChI is InChI=1S/C20H14N6O3/c1-28-13-8-6-12(7-9-13)23-24-16-17(21)25-26-18(16)22-19-14(20(26)27)10-11-4-2-3-5-15(11)29-19/h2-10H,1H3,(H2,21,25)/b24-23+.
What are the key properties of 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one?
14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one has a molecular weight of 386.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one is sourced from PubChem (CID 162640280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).