15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid

C15H12BrN5O2 — CID 69253774

IUPAC15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid
SMILESCCc1cc(Br)cc2c1-n1cnc(C(=O)O)c1Cn1ncnc1-2
InChIInChI=1S/C15H12BrN5O2/c1-2-8-3-9(16)4-10-13(8)20-7-18-12(15(22)23)11(20)5-21-14(10)17-6-19-21/h3-4,6-7H,2,5H2,1H3,(H,22,23)
InChIKeyVIBCRQAJYMJJEZ-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.52
Rot. Bonds2

About 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid

15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid (PubChem CID 69253774) has the molecular formula C15H12BrN5O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid
PubChem CID69253774
Molecular FormulaC15H12BrN5O2
Molecular Weight374.20 g/mol
Exact Mass373.02
IUPAC Name15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid
SMILESCCc1cc(Br)cc2c1-n1cnc(C(=O)O)c1Cn1ncnc1-2
InChIInChI=1S/C15H12BrN5O2/c1-2-8-3-9(16)4-10-13(8)20-7-18-12(15(22)23)11(20)5-21-14(10)17-6-19-21/h3-4,6-7H,2,5H2,1H3,(H,22,23)
InChIKeyVIBCRQAJYMJJEZ-UHFFFAOYSA-N
XLogP2.52
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid?
The IUPAC name of 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid (CID 69253774) is 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid.
What is the SMILES notation for 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid?
The canonical SMILES for 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid is CCc1cc(Br)cc2c1-n1cnc(C(=O)O)c1Cn1ncnc1-2.
What is the InChIKey of 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid?
The InChIKey is VIBCRQAJYMJJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2/c1-2-8-3-9(16)4-10-13(8)20-7-18-12(15(22)23)11(20)5-21-14(10)17-6-19-21/h3-4,6-7H,2,5H2,1H3,(H,22,23).
What are the key properties of 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid?
15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid has a molecular weight of 374.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-17-ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylic acid is sourced from PubChem (CID 69253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).