(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid

C14H16ClN3O3 — CID 141104395

IUPAC(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid
SMILESCCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)O)C3
InChIInChI=1S/C14H16ClN3O3/c1-3-21-11-5-9-4-10-7-17(14(19)20)6-8(2)18(10)13(9)16-12(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)/t8-/m1/s1
InChIKeyCJKXBMHJIABNEU-MRVPVSSYSA-N
MW309.75 g/mol
LogP3.14
Rot. Bonds2

About (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid

(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid (PubChem CID 141104395) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid
PubChem CID141104395
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid
SMILESCCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)O)C3
InChIInChI=1S/C14H16ClN3O3/c1-3-21-11-5-9-4-10-7-17(14(19)20)6-8(2)18(10)13(9)16-12(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)/t8-/m1/s1
InChIKeyCJKXBMHJIABNEU-MRVPVSSYSA-N
XLogP3.14
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid?
The IUPAC name of (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid (CID 141104395) is (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid.
What is the SMILES notation for (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid?
The canonical SMILES for (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid is CCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)O)C3.
What is the InChIKey of (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid?
The InChIKey is CJKXBMHJIABNEU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-21-11-5-9-4-10-7-17(14(19)20)6-8(2)18(10)13(9)16-12(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)/t8-/m1/s1.
What are the key properties of (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid?
(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid is sourced from PubChem (CID 141104395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).