(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one

C21H21NO3 — CID 15812098

IUPAC(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@H]2CCC[C@H]3ON(C(c4ccccc4)c4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C21H21NO3/c23-21-20-18-16(24-21)12-7-13-17(18)25-22(20)19(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-20H,7,12-13H2/t16-,17+,18-,20+/m0/s1
InChIKeyLTIMFQMSDFZQPT-HLNWXESRSA-N
MW335.40 g/mol
LogP3.49
Rot. Bonds3

About (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one

(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one (PubChem CID 15812098) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one.

Molecular Properties

Compound Name(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one
PubChem CID15812098
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@H]2CCC[C@H]3ON(C(c4ccccc4)c4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C21H21NO3/c23-21-20-18-16(24-21)12-7-13-17(18)25-22(20)19(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-20H,7,12-13H2/t16-,17+,18-,20+/m0/s1
InChIKeyLTIMFQMSDFZQPT-HLNWXESRSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one?
The IUPAC name of (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one (CID 15812098) is (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one.
What is the SMILES notation for (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one?
The canonical SMILES for (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one is O=C1O[C@H]2CCC[C@H]3ON(C(c4ccccc4)c4ccccc4)[C@@H]1[C@@H]23.
What is the InChIKey of (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one?
The InChIKey is LTIMFQMSDFZQPT-HLNWXESRSA-N. The full InChI is InChI=1S/C21H21NO3/c23-21-20-18-16(24-21)12-7-13-17(18)25-22(20)19(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-20H,7,12-13H2/t16-,17+,18-,20+/m0/s1.
What are the key properties of (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one?
(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one has a molecular weight of 335.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one is sourced from PubChem (CID 15812098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).