6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C17H13N — CID 86153815

IUPAC6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESCc1nc2ccc3cccc4ccc(c1C)c2c34
InChIInChI=1S/C17H13N/c1-10-11(2)18-15-9-7-13-5-3-4-12-6-8-14(10)17(15)16(12)13/h3-9H,1-2H3
InChIKeyHFHOQHIOTCYVDZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP4.60
Rot. Bonds

About 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 86153815) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

Compound Name6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
PubChem CID86153815
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESCc1nc2ccc3cccc4ccc(c1C)c2c34
InChIInChI=1S/C17H13N/c1-10-11(2)18-15-9-7-13-5-3-4-12-6-8-14(10)17(15)16(12)13/h3-9H,1-2H3
InChIKeyHFHOQHIOTCYVDZ-UHFFFAOYSA-N
XLogP4.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The IUPAC name of 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 86153815) is 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.
What is the SMILES notation for 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The canonical SMILES for 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is Cc1nc2ccc3cccc4ccc(c1C)c2c34.
What is the InChIKey of 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The InChIKey is HFHOQHIOTCYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c1-10-11(2)18-15-9-7-13-5-3-4-12-6-8-14(10)17(15)16(12)13/h3-9H,1-2H3.
What are the key properties of 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 231.30 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 86153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).