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

C22H21NO3 — CID 43859636

IUPAC5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1C2C3CC4C(OC(c5ccccc5)(C42)N1Cc1ccccc1)C3O
InChIInChI=1S/C22H21NO3/c24-19-15-11-16-18-17(15)21(25)23(12-13-7-3-1-4-8-13)22(18,26-20(16)19)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2
InChIKeyPSEVYBDYGXYTMR-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.52
Rot. Bonds3

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

5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859636) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859636
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1C2C3CC4C(OC(c5ccccc5)(C42)N1Cc1ccccc1)C3O
InChIInChI=1S/C22H21NO3/c24-19-15-11-16-18-17(15)21(25)23(12-13-7-3-1-4-8-13)22(18,26-20(16)19)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2
InChIKeyPSEVYBDYGXYTMR-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.52
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-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859636) is 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is O=C1C2C3CC4C(OC(c5ccccc5)(C42)N1Cc1ccccc1)C3O.
What is the InChIKey of 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is PSEVYBDYGXYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-19-15-11-16-18-17(15)21(25)23(12-13-7-3-1-4-8-13)22(18,26-20(16)19)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2.
What are the key properties of 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 347.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).