5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one

C16H19BN2O — CID 154712387

IUPAC5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one
SMILESCCC(=O)CC(C)B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C16H19BN2O/c1-3-13(20)10-11(2)17-18-14-8-4-6-12-7-5-9-15(19-17)16(12)14/h4-9,11,18-19H,3,10H2,1-2H3
InChIKeyQCCMLAHUOFHRQN-UHFFFAOYSA-N
MW266.15 g/mol
LogP3.92
Rot. Bonds4

About 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one

5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one (PubChem CID 154712387) has the molecular formula C16H19BN2O and a molecular weight of 266.15 g/mol. Its IUPAC name is 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one.

Molecular Properties

Compound Name5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one
PubChem CID154712387
Molecular FormulaC16H19BN2O
Molecular Weight266.15 g/mol
Exact Mass266.16
IUPAC Name5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one
SMILESCCC(=O)CC(C)B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C16H19BN2O/c1-3-13(20)10-11(2)17-18-14-8-4-6-12-7-5-9-15(19-17)16(12)14/h4-9,11,18-19H,3,10H2,1-2H3
InChIKeyQCCMLAHUOFHRQN-UHFFFAOYSA-N
XLogP3.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one with MolForge

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Related Compounds

3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide
CID 122228649
3-[5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097093
3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71306564
3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 122234341
5-(benzylamino)hexan-3-one
CID 10998159
[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
CID 140881583
1-naphthalen-1-ylbutan-2-one
CID 4564544
3-[2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097094
4-oxo-2-phenylhexanoic acid
CID 13284198
3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
CID 54433913
butane;ethane;naphthalene-1,8-diol
CID 91186616

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one?
The IUPAC name of 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one (CID 154712387) is 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one.
What is the SMILES notation for 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one?
The canonical SMILES for 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one is CCC(=O)CC(C)B1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one?
The InChIKey is QCCMLAHUOFHRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O/c1-3-13(20)10-11(2)17-18-14-8-4-6-12-7-5-9-15(19-17)16(12)14/h4-9,11,18-19H,3,10H2,1-2H3.
What are the key properties of 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one?
5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one has a molecular weight of 266.15 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one is sourced from PubChem (CID 154712387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).