9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C23H23NO4 — CID 50878080

IUPAC9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCOc1ccc(C23OC4C(O)C5CC4C2C5C(=O)N3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-12-3-7-14(8-4-12)24-22(26)18-16-11-17-19(18)23(24,28-21(17)20(16)25)13-5-9-15(27-2)10-6-13/h3-10,16-21,25H,11H2,1-2H3
InChIKeyWUDCYAVALISYDC-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.85
Rot. Bonds3

About 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 50878080) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID50878080
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCOc1ccc(C23OC4C(O)C5CC4C2C5C(=O)N3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-12-3-7-14(8-4-12)24-22(26)18-16-11-17-19(18)23(24,28-21(17)20(16)25)13-5-9-15(27-2)10-6-13/h3-10,16-21,25H,11H2,1-2H3
InChIKeyWUDCYAVALISYDC-UHFFFAOYSA-N
XLogP2.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-hydroxy-5,6-bis(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878056
6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878072
9-hydroxy-6-phenyl-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859635
(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124751866
(1R,2S,3R,6R,8S,9R,10R)-5-(4-ethoxyphenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711048
5-cyclopropyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857206
(1S,2R,3S,6S,8S,9R,10S)-5-(4-bromophenyl)-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711296
(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124752043
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
(1S,2S,3S,6S,8S,9R,10S)-5-(2,4-dimethylphenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711807
5-(2,4-dimethylphenyl)-9-hydroxy-6-prop-2-ynyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857167
5-(2,4-dimethylphenyl)-9-hydroxy-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857108

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 50878080) is 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is COc1ccc(C23OC4C(O)C5CC4C2C5C(=O)N3c2ccc(C)cc2)cc1.
What is the InChIKey of 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is WUDCYAVALISYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-12-3-7-14(8-4-12)24-22(26)18-16-11-17-19(18)23(24,28-21(17)20(16)25)13-5-9-15(27-2)10-6-13/h3-10,16-21,25H,11H2,1-2H3.
What are the key properties of 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 377.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 50878080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).