3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one

C13H19NO — CID 118943970

IUPAC3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one
SMILESCN1C(=O)CC2C3CC(C4CCCC34)C21
InChIInChI=1S/C13H19NO/c1-14-12(15)6-11-9-5-10(13(11)14)8-4-2-3-7(8)9/h7-11,13H,2-6H2,1H3
InChIKeyUFHONLFSTVVTNM-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.90
Rot. Bonds

About 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one

3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one (PubChem CID 118943970) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one.

Molecular Properties

Compound Name3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one
PubChem CID118943970
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one
SMILESCN1C(=O)CC2C3CC(C4CCCC34)C21
InChIInChI=1S/C13H19NO/c1-14-12(15)6-11-9-5-10(13(11)14)8-4-2-3-7(8)9/h7-11,13H,2-6H2,1H3
InChIKeyUFHONLFSTVVTNM-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one?
The IUPAC name of 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one (CID 118943970) is 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one.
What is the SMILES notation for 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one?
The canonical SMILES for 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one is CN1C(=O)CC2C3CC(C4CCCC34)C21.
What is the InChIKey of 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one?
The InChIKey is UFHONLFSTVVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-14-12(15)6-11-9-5-10(13(11)14)8-4-2-3-7(8)9/h7-11,13H,2-6H2,1H3.
What are the key properties of 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one?
3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one has a molecular weight of 205.30 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one is sourced from PubChem (CID 118943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).