(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H20N2O4 — CID 155501315

IUPAC(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CCc1ccc(O)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H20N2O4/c20-13-4-1-12(2-5-13)3-6-15(21)18-8-7-17-14(18)11-16(22)19(17)9-10-23-17/h1-2,4-5,14,20H,3,6-11H2/t14-,17+/m1/s1
InChIKeyOOQSRRGSHMVURK-PBHICJAKSA-N
MW316.36 g/mol
LogP0.88
Rot. Bonds3

About (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155501315) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155501315
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CCc1ccc(O)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H20N2O4/c20-13-4-1-12(2-5-13)3-6-15(21)18-8-7-17-14(18)11-16(22)19(17)9-10-23-17/h1-2,4-5,14,20H,3,6-11H2/t14-,17+/m1/s1
InChIKeyOOQSRRGSHMVURK-PBHICJAKSA-N
XLogP0.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155501315) is (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(CCc1ccc(O)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is OOQSRRGSHMVURK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-13-4-1-12(2-5-13)3-6-15(21)18-8-7-17-14(18)11-16(22)19(17)9-10-23-17/h1-2,4-5,14,20H,3,6-11H2/t14-,17+/m1/s1.
What are the key properties of (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 316.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155501315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).