4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

C14H11ClN2O5 — CID 146742018

IUPAC4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C14H11ClN2O5/c1-21-11-5-10-12(16-13(11)15)8-4-9(18)7(14(19)20)6-17(8)2-3-22-10/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyRKZUTFBYPWLYDX-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.66
Rot. Bonds2

About 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (PubChem CID 146742018) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
PubChem CID146742018
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C14H11ClN2O5/c1-21-11-5-10-12(16-13(11)15)8-4-9(18)7(14(19)20)6-17(8)2-3-22-10/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyRKZUTFBYPWLYDX-UHFFFAOYSA-N
XLogP1.66
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The IUPAC name of 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (CID 146742018) is 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.
What is the SMILES notation for 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The canonical SMILES for 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is COc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1CCO2.
What is the InChIKey of 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The InChIKey is RKZUTFBYPWLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-21-11-5-10-12(16-13(11)15)8-4-9(18)7(14(19)20)6-17(8)2-3-22-10/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid has a molecular weight of 322.70 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is sourced from PubChem (CID 146742018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).