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

C17H17Cl2NO3 — CID 43859612

IUPAC5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-2-17-13-9-6-8(14(21)15(9)23-17)12(13)16(22)20(17)11-4-3-7(18)5-10(11)19/h3-5,8-9,12-15,21H,2,6H2,1H3
InChIKeyVVABJTLNJFRGAJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.09
Rot. Bonds2

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

5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859612) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859612
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-2-17-13-9-6-8(14(21)15(9)23-17)12(13)16(22)20(17)11-4-3-7(18)5-10(11)19/h3-5,8-9,12-15,21H,2,6H2,1H3
InChIKeyVVABJTLNJFRGAJ-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-(2-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711086
(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
(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
(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-methyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711941
(1S,2S,3R,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124756351
(1S,2S,3R,6S,8S,9R,10S)-5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124756173
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859612) is 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is VVABJTLNJFRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-2-17-13-9-6-8(14(21)15(9)23-17)12(13)16(22)20(17)11-4-3-7(18)5-10(11)19/h3-5,8-9,12-15,21H,2,6H2,1H3.
What are the key properties of 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 354.23 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).