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

C16H17NO3 — CID 43859585

IUPAC5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1C2C3CC4C(OC(C42)N1Cc1ccccc1)C3O
InChIInChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2
InChIKeyJNIYESDZDSVWHU-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.00
Rot. Bonds2

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

5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859585) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859585
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1C2C3CC4C(OC(C42)N1Cc1ccccc1)C3O
InChIInChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2
InChIKeyJNIYESDZDSVWHU-UHFFFAOYSA-N
XLogP1.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859585) is 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is O=C1C2C3CC4C(OC(C42)N1Cc1ccccc1)C3O.
What is the InChIKey of 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is JNIYESDZDSVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2.
What are the key properties of 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 271.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).