(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C13H19N3O — CID 153497055

IUPAC(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNCc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C13H19N3O/c1-14-5-9-3-12-11-2-10(6-15-7-11)8-16(12)13(17)4-9/h3-4,10-11,14-15H,2,5-8H2,1H3/t10?,11-/m0/s1
InChIKeyOHOAHMFSJUWQMW-DTIOYNMSSA-N
MW233.31 g/mol
LogP0.27
Rot. Bonds2

About (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 153497055) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID153497055
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNCc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C13H19N3O/c1-14-5-9-3-12-11-2-10(6-15-7-11)8-16(12)13(17)4-9/h3-4,10-11,14-15H,2,5-8H2,1H3/t10?,11-/m0/s1
InChIKeyOHOAHMFSJUWQMW-DTIOYNMSSA-N
XLogP0.27
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 153497055) is (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CNCc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OHOAHMFSJUWQMW-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H19N3O/c1-14-5-9-3-12-11-2-10(6-15-7-11)8-16(12)13(17)4-9/h3-4,10-11,14-15H,2,5-8H2,1H3/t10?,11-/m0/s1.
What are the key properties of (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 233.31 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(methylaminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 153497055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).