5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C18H21NO3 — CID 43859600

IUPAC5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCC12OC3C(O)C4CC3C1C4C(=O)N2Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-18-14-12-8-11(15(20)16(12)22-18)13(14)17(21)19(18)9-10-6-4-3-5-7-10/h3-7,11-16,20H,2,8-9H2,1H3
InChIKeySBMJODKIBJOTSH-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.78
Rot. Bonds3

About 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859600) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859600
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCC12OC3C(O)C4CC3C1C4C(=O)N2Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-18-14-12-8-11(15(20)16(12)22-18)13(14)17(21)19(18)9-10-6-4-3-5-7-10/h3-7,11-16,20H,2,8-9H2,1H3
InChIKeySBMJODKIBJOTSH-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859600) is 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CCC12OC3C(O)C4CC3C1C4C(=O)N2Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is SBMJODKIBJOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-18-14-12-8-11(15(20)16(12)22-18)13(14)17(21)19(18)9-10-6-4-3-5-7-10/h3-7,11-16,20H,2,8-9H2,1H3.
What are the key properties of 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 299.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).