12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid

C19H18ClNO5 — CID 13325932

IUPAC12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Cl)cc1CC2
InChIInChI=1S/C19H18ClNO5/c1-3-26-15(22)9-14-16(19(24)25)13-6-4-10-8-11(20)5-7-12(10)18(23)17(13)21(14)2/h5,7-8H,3-4,6,9H2,1-2H3,(H,24,25)
InChIKeyPHOVVCLZOKBUBC-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.81
Rot. Bonds4

About 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid

12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid (PubChem CID 13325932) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid.

Molecular Properties

Compound Name12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid
PubChem CID13325932
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Cl)cc1CC2
InChIInChI=1S/C19H18ClNO5/c1-3-26-15(22)9-14-16(19(24)25)13-6-4-10-8-11(20)5-7-12(10)18(23)17(13)21(14)2/h5,7-8H,3-4,6,9H2,1-2H3,(H,24,25)
InChIKeyPHOVVCLZOKBUBC-UHFFFAOYSA-N
XLogP2.81
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid?
The IUPAC name of 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid (CID 13325932) is 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid.
What is the SMILES notation for 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid?
The canonical SMILES for 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid is CCOC(=O)Cc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Cl)cc1CC2.
What is the InChIKey of 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid?
The InChIKey is PHOVVCLZOKBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-3-26-15(22)9-14-16(19(24)25)13-6-4-10-8-11(20)5-7-12(10)18(23)17(13)21(14)2/h5,7-8H,3-4,6,9H2,1-2H3,(H,24,25).
What are the key properties of 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid?
12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid is sourced from PubChem (CID 13325932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).