(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one

C21H28N2O — CID 170446843

IUPAC(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccccc3)CC3C2N1[C@H]1CCCC[C@H]31
InChIInChI=1S/C21H28N2O/c24-20-11-10-16-13-22(12-15-6-2-1-3-7-15)14-18-17-8-4-5-9-19(17)23(20)21(16)18/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17-,18?,19+,21?/m1/s1
InChIKeyHJHYBJDELKVGAE-WCXALAEXSA-N
MW324.47 g/mol
LogP3.30
Rot. Bonds2

About (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one

(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one (PubChem CID 170446843) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one.

Molecular Properties

Compound Name(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one
PubChem CID170446843
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccccc3)CC3C2N1[C@H]1CCCC[C@H]31
InChIInChI=1S/C21H28N2O/c24-20-11-10-16-13-22(12-15-6-2-1-3-7-15)14-18-17-8-4-5-9-19(17)23(20)21(16)18/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17-,18?,19+,21?/m1/s1
InChIKeyHJHYBJDELKVGAE-WCXALAEXSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one?
The IUPAC name of (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one (CID 170446843) is (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one.
What is the SMILES notation for (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one?
The canonical SMILES for (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one is O=C1CC[C@@H]2CN(Cc3ccccc3)CC3C2N1[C@H]1CCCC[C@H]31.
What is the InChIKey of (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one?
The InChIKey is HJHYBJDELKVGAE-WCXALAEXSA-N. The full InChI is InChI=1S/C21H28N2O/c24-20-11-10-16-13-22(12-15-6-2-1-3-7-15)14-18-17-8-4-5-9-19(17)23(20)21(16)18/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17-,18?,19+,21?/m1/s1.
What are the key properties of (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one?
(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one has a molecular weight of 324.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one is sourced from PubChem (CID 170446843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).