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

C16H17NO3 — CID 43859633

IUPAC9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCN1C(=O)C2C3CC4C(OC1(c1ccccc1)C42)C3O
InChIInChI=1S/C16H17NO3/c1-17-15(19)11-9-7-10-12(11)16(17,20-14(10)13(9)18)8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3
InChIKeyXITMDUCKAMVMBK-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.95
Rot. Bonds1

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

9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859633) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859633
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCN1C(=O)C2C3CC4C(OC1(c1ccccc1)C42)C3O
InChIInChI=1S/C16H17NO3/c1-17-15(19)11-9-7-10-12(11)16(17,20-14(10)13(9)18)8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3
InChIKeyXITMDUCKAMVMBK-UHFFFAOYSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859633) is 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CN1C(=O)C2C3CC4C(OC1(c1ccccc1)C42)C3O.
What is the InChIKey of 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is XITMDUCKAMVMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17-15(19)11-9-7-10-12(11)16(17,20-14(10)13(9)18)8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3.
What are the key properties of 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
9-hydroxy-5-methyl-6-phenyl-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 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5-methyl-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).