(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H24N2O2 — CID 135095847

IUPAC(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(C)c1
InChIInChI=1S/C17H24N2O2/c1-11-4-12(2)16(13(3)5-11)8-19-6-14-9-21-10-15(7-19)18-17(14)20/h4-5,14-15H,6-10H2,1-3H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyWZYZVISAIDMSLZ-CABCVRRESA-N
MW288.39 g/mol
LogP1.56
Rot. Bonds2

About (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135095847) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135095847
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(C)c1
InChIInChI=1S/C17H24N2O2/c1-11-4-12(2)16(13(3)5-11)8-19-6-14-9-21-10-15(7-19)18-17(14)20/h4-5,14-15H,6-10H2,1-3H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyWZYZVISAIDMSLZ-CABCVRRESA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135095847) is (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(C)c1.
What is the InChIKey of (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is WZYZVISAIDMSLZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-4-12(2)16(13(3)5-11)8-19-6-14-9-21-10-15(7-19)18-17(14)20/h4-5,14-15H,6-10H2,1-3H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 288.39 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135095847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).