11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile

C22H14N4O4 — CID 172676367

IUPAC11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile
SMILESCOc1cccc(-c2cc3c4ccc(=O)cc4oc4nc(N)c(C#N)c([nH]2)c43)c1O
InChIInChI=1S/C22H14N4O4/c1-29-16-4-2-3-12(20(16)28)15-8-13-11-6-5-10(27)7-17(11)30-22-18(13)19(25-15)14(9-23)21(24)26-22/h2-8,25,28H,1H3,(H2,24,26)
InChIKeyXRQHQSCFETZJAJ-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.66
Rot. Bonds2

About 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile

11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile (PubChem CID 172676367) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile.

Molecular Properties

Compound Name11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile
PubChem CID172676367
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile
SMILESCOc1cccc(-c2cc3c4ccc(=O)cc4oc4nc(N)c(C#N)c([nH]2)c43)c1O
InChIInChI=1S/C22H14N4O4/c1-29-16-4-2-3-12(20(16)28)15-8-13-11-6-5-10(27)7-17(11)30-22-18(13)19(25-15)14(9-23)21(24)26-22/h2-8,25,28H,1H3,(H2,24,26)
InChIKeyXRQHQSCFETZJAJ-UHFFFAOYSA-N
XLogP3.66
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile?
The IUPAC name of 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile (CID 172676367) is 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile.
What is the SMILES notation for 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile?
The canonical SMILES for 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile is COc1cccc(-c2cc3c4ccc(=O)cc4oc4nc(N)c(C#N)c([nH]2)c43)c1O.
What is the InChIKey of 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile?
The InChIKey is XRQHQSCFETZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4/c1-29-16-4-2-3-12(20(16)28)15-8-13-11-6-5-10(27)7-17(11)30-22-18(13)19(25-15)14(9-23)21(24)26-22/h2-8,25,28H,1H3,(H2,24,26).
What are the key properties of 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile?
11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile has a molecular weight of 398.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-15-(2-hydroxy-3-methoxyphenyl)-5-oxo-8-oxa-10,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,15-heptaene-12-carbonitrile is sourced from PubChem (CID 172676367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).