(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

C16H21N — CID 89494612

IUPAC(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CCCCC13
InChIInChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14?,15-,16+/m1/s1
InChIKeyINAXVFBXDYWQFN-JAIYHHTPSA-N
MW227.35 g/mol
LogP3.03
Rot. Bonds

About (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (PubChem CID 89494612) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
PubChem CID89494612
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CCCCC13
InChIInChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14?,15-,16+/m1/s1
InChIKeyINAXVFBXDYWQFN-JAIYHHTPSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The IUPAC name of (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (CID 89494612) is (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCCC13.
What is the InChIKey of (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The InChIKey is INAXVFBXDYWQFN-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14?,15-,16+/m1/s1.
What are the key properties of (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene has a molecular weight of 227.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is sourced from PubChem (CID 89494612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).