(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

C15H17NO — CID 71481548

IUPAC(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
SMILESCC(C)(C)N1[C@@H]2C(=O)C=C[C@H]1c1ccccc12
InChIInChI=1S/C15H17NO/c1-15(2,3)16-12-8-9-13(17)14(16)11-7-5-4-6-10(11)12/h4-9,12,14H,1-3H3/t12-,14-/m0/s1
InChIKeyPQMPJVNWXNRJBT-JSGCOSHPSA-N
MW227.31 g/mol
LogP3.02
Rot. Bonds

About (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (PubChem CID 71481548) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.

Molecular Properties

Compound Name(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
PubChem CID71481548
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
SMILESCC(C)(C)N1[C@@H]2C(=O)C=C[C@H]1c1ccccc12
InChIInChI=1S/C15H17NO/c1-15(2,3)16-12-8-9-13(17)14(16)11-7-5-4-6-10(11)12/h4-9,12,14H,1-3H3/t12-,14-/m0/s1
InChIKeyPQMPJVNWXNRJBT-JSGCOSHPSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The IUPAC name of (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (CID 71481548) is (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.
What is the SMILES notation for (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The canonical SMILES for (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is CC(C)(C)N1[C@@H]2C(=O)C=C[C@H]1c1ccccc12.
What is the InChIKey of (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The InChIKey is PQMPJVNWXNRJBT-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2,3)16-12-8-9-13(17)14(16)11-7-5-4-6-10(11)12/h4-9,12,14H,1-3H3/t12-,14-/m0/s1.
What are the key properties of (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one has a molecular weight of 227.31 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is sourced from PubChem (CID 71481548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).