(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C17H21NO — CID 11345851

IUPAC(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C17H21NO/c1-18-9-8-17-11-13(19)6-7-15(17)16(18)10-12-4-2-3-5-14(12)17/h2-5,15-16H,6-11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyJWTUKQUXWFYBJS-GVDBMIGSSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds

About (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 11345851) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID11345851
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C17H21NO/c1-18-9-8-17-11-13(19)6-7-15(17)16(18)10-12-4-2-3-5-14(12)17/h2-5,15-16H,6-11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyJWTUKQUXWFYBJS-GVDBMIGSSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 11345851) is (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccccc13.
What is the InChIKey of (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is JWTUKQUXWFYBJS-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H21NO/c1-18-9-8-17-11-13(19)6-7-15(17)16(18)10-12-4-2-3-5-14(12)17/h2-5,15-16H,6-11H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 255.36 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 11345851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).