(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione

C21H21N3O3 — CID 101052904

IUPAC(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESCN1C(=O)[C@H]2[C@H](ON3[C@@H](c4ccccc4)CN(Cc4ccccc4)[C@H]23)C1=O
InChIInChI=1S/C21H21N3O3/c1-22-20(25)17-18(21(22)26)27-24-16(15-10-6-3-7-11-15)13-23(19(17)24)12-14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18+,19+/m1/s1
InChIKeyLBACHOQDNSNKGB-XWSJACJDSA-N
MW363.42 g/mol
LogP1.80
Rot. Bonds3

About (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione

(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione (PubChem CID 101052904) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione.

Molecular Properties

Compound Name(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione
PubChem CID101052904
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESCN1C(=O)[C@H]2[C@H](ON3[C@@H](c4ccccc4)CN(Cc4ccccc4)[C@H]23)C1=O
InChIInChI=1S/C21H21N3O3/c1-22-20(25)17-18(21(22)26)27-24-16(15-10-6-3-7-11-15)13-23(19(17)24)12-14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18+,19+/m1/s1
InChIKeyLBACHOQDNSNKGB-XWSJACJDSA-N
XLogP1.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The IUPAC name of (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione (CID 101052904) is (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione.
What is the SMILES notation for (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The canonical SMILES for (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione is CN1C(=O)[C@H]2[C@H](ON3[C@@H](c4ccccc4)CN(Cc4ccccc4)[C@H]23)C1=O.
What is the InChIKey of (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The InChIKey is LBACHOQDNSNKGB-XWSJACJDSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-22-20(25)17-18(21(22)26)27-24-16(15-10-6-3-7-11-15)13-23(19(17)24)12-14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione?
(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione has a molecular weight of 363.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione is sourced from PubChem (CID 101052904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).