(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C15H24N2O — CID 162966905

IUPAC(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESC=CCCN1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14+/m0/s1
InChIKeyOKTIETCHYDTVGN-BFHYXJOUSA-N
MW248.37 g/mol
LogP1.90
Rot. Bonds3

About (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 162966905) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID162966905
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESC=CCCN1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14+/m0/s1
InChIKeyOKTIETCHYDTVGN-BFHYXJOUSA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 3083799
11-ethyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165351264
(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 10500484
N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 110195143
11-tert-butyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 76659535
(1R,2S,9S)-11-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 157101765
(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 16637618
(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195491
(1R,2R,9R)-11-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195128
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(1R,2R,9R)-11-(2-ethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194930

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 162966905) is (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is C=CCCN1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OKTIETCHYDTVGN-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 248.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 162966905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).