(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one

C15H22N2O — CID 12991908

IUPAC(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
SMILESC=CC[C@@H]1[C@@H]2C[C@H](CN1C)CN1C=CC(=O)C[C@H]21
InChIInChI=1S/C15H22N2O/c1-3-4-14-13-7-11(9-16(14)2)10-17-6-5-12(18)8-15(13)17/h3,5-6,11,13-15H,1,4,7-10H2,2H3/t11-,13+,14-,15-/m1/s1
InChIKeyHPMYEIHKHIJZJW-FAAHXZRKSA-N
MW246.35 g/mol
LogP1.67
Rot. Bonds2

About (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one

(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one (PubChem CID 12991908) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one.

Molecular Properties

Compound Name(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
PubChem CID12991908
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
SMILESC=CC[C@@H]1[C@@H]2C[C@H](CN1C)CN1C=CC(=O)C[C@H]21
InChIInChI=1S/C15H22N2O/c1-3-4-14-13-7-11(9-16(14)2)10-17-6-5-12(18)8-15(13)17/h3,5-6,11,13-15H,1,4,7-10H2,2H3/t11-,13+,14-,15-/m1/s1
InChIKeyHPMYEIHKHIJZJW-FAAHXZRKSA-N
XLogP1.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one with MolForge

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Related Compounds

(7S,7aS,14S,14aR)-1,7,7a,8,9,10,11,13,14,14a-Decahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one
CID 6918763
Albine
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NoName_4034
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(1R,2R,9R,12S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
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(1s,5r,11Ar)-3-(but-3-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10h-1,5-methanopyrido[1,2-a][1,5]diazocin-10-one
CID 160872
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(-)-Albine
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2,3-Didehydrospartein-4-one
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12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
CID 4486243

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one?
The IUPAC name of (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one (CID 12991908) is (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one.
What is the SMILES notation for (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one?
The canonical SMILES for (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one is C=CC[C@@H]1[C@@H]2C[C@H](CN1C)CN1C=CC(=O)C[C@H]21.
What is the InChIKey of (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one?
The InChIKey is HPMYEIHKHIJZJW-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-4-14-13-7-11(9-16(14)2)10-17-6-5-12(18)8-15(13)17/h3,5-6,11,13-15H,1,4,7-10H2,2H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one?
(1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one has a molecular weight of 246.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,12R)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one is sourced from PubChem (CID 12991908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).