9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C19H21NO4 — CID 54857133

IUPAC9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESC=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC
InChIInChI=1S/C19H21NO4/c1-3-8-19-15-11-9-10(16(21)17(11)24-19)14(15)18(22)20(19)12-6-4-5-7-13(12)23-2/h3-7,10-11,14-17,21H,1,8-9H2,2H3
InChIKeyHLTANOUEYLSWFI-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.96
Rot. Bonds4

About 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 54857133) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID54857133
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESC=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC
InChIInChI=1S/C19H21NO4/c1-3-8-19-15-11-9-10(16(21)17(11)24-19)14(15)18(22)20(19)12-6-4-5-7-13(12)23-2/h3-7,10-11,14-17,21H,1,8-9H2,2H3
InChIKeyHLTANOUEYLSWFI-UHFFFAOYSA-N
XLogP1.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-(2-methoxyphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711798
9-hydroxy-5-phenyl-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857118
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
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
(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-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859612
(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
9-hydroxy-6-phenyl-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859635
(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
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
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 54857133) is 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC.
What is the InChIKey of 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is HLTANOUEYLSWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-8-19-15-11-9-10(16(21)17(11)24-19)14(15)18(22)20(19)12-6-4-5-7-13(12)23-2/h3-7,10-11,14-17,21H,1,8-9H2,2H3.
What are the key properties of 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 54857133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).