(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione

C16H17NO4 — CID 10957127

IUPAC(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
SMILESO=C1OCC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21
InChIInChI=1S/C16H17NO4/c18-15-12-8-17-13(10-4-2-1-3-5-10)9-21-16(19)14(17)11(12)6-7-20-15/h1-5,11-14H,6-9H2/t11-,12-,13+,14-/m0/s1
InChIKeyNIACRBMCYISMFC-FQUUOJAGSA-N
MW287.31 g/mol
LogP1.15
Rot. Bonds1

About (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione

(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione (PubChem CID 10957127) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
PubChem CID10957127
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
SMILESO=C1OCC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21
InChIInChI=1S/C16H17NO4/c18-15-12-8-17-13(10-4-2-1-3-5-10)9-21-16(19)14(17)11(12)6-7-20-15/h1-5,11-14H,6-9H2/t11-,12-,13+,14-/m0/s1
InChIKeyNIACRBMCYISMFC-FQUUOJAGSA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865520
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
ethyl 2-[(3R,7S,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 11450361
methyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11775487
ethyl 2-[(3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 15922348
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
tert-butyl (3R,7S,8R,8aS)-7-ethenyl-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 44127943

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione?
The IUPAC name of (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione (CID 10957127) is (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione.
What is the SMILES notation for (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione?
The canonical SMILES for (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione is O=C1OCC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21.
What is the InChIKey of (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione?
The InChIKey is NIACRBMCYISMFC-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H17NO4/c18-15-12-8-17-13(10-4-2-1-3-5-10)9-21-16(19)14(17)11(12)6-7-20-15/h1-5,11-14H,6-9H2/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione?
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione has a molecular weight of 287.31 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione is sourced from PubChem (CID 10957127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).