(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H22N2O2 — CID 135093940

IUPAC(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C
InChIInChI=1S/C16H22N2O2/c1-11-4-3-5-13(12(11)2)6-18-7-14-9-20-10-15(8-18)17-16(14)19/h3-5,14-15H,6-10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyYEGKSEMGESTWKL-CABCVRRESA-N
MW274.36 g/mol
LogP1.25
Rot. Bonds2

About (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135093940) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135093940
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C
InChIInChI=1S/C16H22N2O2/c1-11-4-3-5-13(12(11)2)6-18-7-14-9-20-10-15(8-18)17-16(14)19/h3-5,14-15H,6-10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyYEGKSEMGESTWKL-CABCVRRESA-N
XLogP1.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-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,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135093940) is (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c1C.
What is the InChIKey of (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is YEGKSEMGESTWKL-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-4-3-5-13(12(11)2)6-18-7-14-9-20-10-15(8-18)17-16(14)19/h3-5,14-15H,6-10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 274.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,3-dimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135093940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).