3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one

C19H28N4O — CID 166419797

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)N=N1
InChIInChI=1S/C19H28N4O/c1-2-3-8-19(20-21-19)9-7-18(24)23-13-15-11-16(14-23)17-6-4-5-10-22(17)12-15/h1,15-17H,3-14H2/t15-,16-,17+/m1/s1
InChIKeyXTGXYRLJBNWJQP-ZACQAIPSSA-N
MW328.46 g/mol
LogP2.67
Rot. Bonds5

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

3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one (PubChem CID 166419797) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
PubChem CID166419797
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)N=N1
InChIInChI=1S/C19H28N4O/c1-2-3-8-19(20-21-19)9-7-18(24)23-13-15-11-16(14-23)17-6-4-5-10-22(17)12-15/h1,15-17H,3-14H2/t15-,16-,17+/m1/s1
InChIKeyXTGXYRLJBNWJQP-ZACQAIPSSA-N
XLogP2.67
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-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 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one (CID 166419797) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one is C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one?
The InChIKey is XTGXYRLJBNWJQP-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-3-8-19(20-21-19)9-7-18(24)23-13-15-11-16(14-23)17-6-4-5-10-22(17)12-15/h1,15-17H,3-14H2/t15-,16-,17+/m1/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one is sourced from PubChem (CID 166419797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).