(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran

C24H27NO — CID 69251527

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.c1ccc2occc2c1
InChIInChI=1S/C16H21N.C8H6O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-4-8-7(3-1)5-6-9-8/h1-2,5-6,14-15,17H,3-4,7-11H2;1-6H/t14-,15+,16-;/m0./s1
InChIKeyAIZCXLRRLVCZIW-CLUYDPBTSA-N
MW345.49 g/mol
LogP5.47
Rot. Bonds

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran (PubChem CID 69251527) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
PubChem CID69251527
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.c1ccc2occc2c1
InChIInChI=1S/C16H21N.C8H6O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-4-8-7(3-1)5-6-9-8/h1-2,5-6,14-15,17H,3-4,7-11H2;1-6H/t14-,15+,16-;/m0./s1
InChIKeyAIZCXLRRLVCZIW-CLUYDPBTSA-N
XLogP5.47
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran (CID 69251527) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran is c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.c1ccc2occc2c1.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran?
The InChIKey is AIZCXLRRLVCZIW-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H21N.C8H6O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-2-4-8-7(3-1)5-6-9-8/h1-2,5-6,14-15,17H,3-4,7-11H2;1-6H/t14-,15+,16-;/m0./s1.
What are the key properties of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran has a molecular weight of 345.49 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran is sourced from PubChem (CID 69251527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).