ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C16H14BrN5O2 — CID 67696017

IUPACethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1nnc(C)c1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O2/c1-3-24-16(23)14-13-7-22-15(9(2)19-20-22)11-6-10(17)4-5-12(11)21(13)8-18-14/h4-6,8H,3,7H2,1-2H3
InChIKeyUTXMXPAQHAMZKG-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.74
Rot. Bonds2

About ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 67696017) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID67696017
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Nameethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1nnc(C)c1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O2/c1-3-24-16(23)14-13-7-22-15(9(2)19-20-22)11-6-10(17)4-5-12(11)21(13)8-18-14/h4-6,8H,3,7H2,1-2H3
InChIKeyUTXMXPAQHAMZKG-UHFFFAOYSA-N
XLogP2.74
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 67696017) is ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1nnc(C)c1-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is UTXMXPAQHAMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-3-24-16(23)14-13-7-22-15(9(2)19-20-22)11-6-10(17)4-5-12(11)21(13)8-18-14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 388.23 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-bromo-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 67696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).