(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one

C17H15N3O — CID 46196886

IUPAC(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one
SMILESCN(C)/C=C1\Cn2c3ccccc3c3ccnc(c32)C1=O
InChIInChI=1S/C17H15N3O/c1-19(2)9-11-10-20-14-6-4-3-5-12(14)13-7-8-18-15(16(13)20)17(11)21/h3-9H,10H2,1-2H3/b11-9+
InChIKeySGHMNTRGTPKYJV-PKNBQFBNSA-N
MW277.33 g/mol
LogP2.83
Rot. Bonds1

About (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one

(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one (PubChem CID 46196886) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one
PubChem CID46196886
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one
SMILESCN(C)/C=C1\Cn2c3ccccc3c3ccnc(c32)C1=O
InChIInChI=1S/C17H15N3O/c1-19(2)9-11-10-20-14-6-4-3-5-12(14)13-7-8-18-15(16(13)20)17(11)21/h3-9H,10H2,1-2H3/b11-9+
InChIKeySGHMNTRGTPKYJV-PKNBQFBNSA-N
XLogP2.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one (CID 46196886) is (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one is CN(C)/C=C1\Cn2c3ccccc3c3ccnc(c32)C1=O.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one?
The InChIKey is SGHMNTRGTPKYJV-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H15N3O/c1-19(2)9-11-10-20-14-6-4-3-5-12(14)13-7-8-18-15(16(13)20)17(11)21/h3-9H,10H2,1-2H3/b11-9+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one?
(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one has a molecular weight of 277.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one is sourced from PubChem (CID 46196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).