(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one

C16H19NO — CID 54008663

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one
SMILESO=C1CC[C@]23CCN[C@H](Cc4ccccc42)[C@@H]3C1
InChIInChI=1S/C16H19NO/c18-12-5-6-16-7-8-17-15(14(16)10-12)9-11-3-1-2-4-13(11)16/h1-4,14-15,17H,5-10H2/t14-,15+,16-/m0/s1
InChIKeyKQSNKJUQYTZKHT-XHSDSOJGSA-N
MW241.33 g/mol
LogP2.21
Rot. Bonds

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one (PubChem CID 54008663) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one
PubChem CID54008663
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one
SMILESO=C1CC[C@]23CCN[C@H](Cc4ccccc42)[C@@H]3C1
InChIInChI=1S/C16H19NO/c18-12-5-6-16-7-8-17-15(14(16)10-12)9-11-3-1-2-4-13(11)16/h1-4,14-15,17H,5-10H2/t14-,15+,16-/m0/s1
InChIKeyKQSNKJUQYTZKHT-XHSDSOJGSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.21
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-trien-12-one?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one (CID 54008663) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one is O=C1CC[C@]23CCN[C@H](Cc4ccccc42)[C@@H]3C1.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one?
The InChIKey is KQSNKJUQYTZKHT-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H19NO/c18-12-5-6-16-7-8-17-15(14(16)10-12)9-11-3-1-2-4-13(11)16/h1-4,14-15,17H,5-10H2/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-trien-12-one?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one has a molecular weight of 241.33 g/mol, XLogP of 2.21, 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-trien-12-one is sourced from PubChem (CID 54008663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).