10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C14H9N3O — CID 5344961

IUPAC10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESNc1ccc2[nH]nc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C14H9N3O/c15-9-5-6-10-12-11(9)14(18)8-4-2-1-3-7(8)13(12)17-16-10/h1-6H,15H2,(H,16,17)
InChIKeyHTWDCJWXQKOQPP-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.36
Rot. Bonds

About 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 5344961) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID5344961
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESNc1ccc2[nH]nc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C14H9N3O/c15-9-5-6-10-12-11(9)14(18)8-4-2-1-3-7(8)13(12)17-16-10/h1-6H,15H2,(H,16,17)
InChIKeyHTWDCJWXQKOQPP-UHFFFAOYSA-N
XLogP2.36
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 5344961) is 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is Nc1ccc2[nH]nc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is HTWDCJWXQKOQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c15-9-5-6-10-12-11(9)14(18)8-4-2-1-3-7(8)13(12)17-16-10/h1-6H,15H2,(H,16,17).
What are the key properties of 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 235.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 5344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).