(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one

C20H20N2O3 — CID 11809836

IUPAC(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one
SMILESO=C1[C@@H]2CN(Cc3ccccc3)O[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C20H20N2O3/c23-19-16-12-21(11-14-7-3-1-4-8-14)25-18(16)17-13-24-20(22(17)19)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17-,18+,20-/m1/s1
InChIKeyAQNRJYGDPZSRDY-FTEYMNFISA-N
MW336.39 g/mol
LogP2.36
Rot. Bonds3

About (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one

(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 11809836) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID11809836
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one
SMILESO=C1[C@@H]2CN(Cc3ccccc3)O[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C20H20N2O3/c23-19-16-12-21(11-14-7-3-1-4-8-14)25-18(16)17-13-24-20(22(17)19)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17-,18+,20-/m1/s1
InChIKeyAQNRJYGDPZSRDY-FTEYMNFISA-N
XLogP2.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one (CID 11809836) is (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one is O=C1[C@@H]2CN(Cc3ccccc3)O[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is AQNRJYGDPZSRDY-FTEYMNFISA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19-16-12-21(11-14-7-3-1-4-8-14)25-18(16)17-13-24-20(22(17)19)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17-,18+,20-/m1/s1.
What are the key properties of (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one?
(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 336.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 11809836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).