ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate

C20H23BrN4O5 — CID 129101937

IUPACethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2nc1[nH]c2Br
InChIInChI=1S/C20H23BrN4O5/c1-3-30-19(27)13-6-4-5-7-15(26)23-14-10-11(22-20(28)29-2)8-9-12(14)16-17(21)25-18(13)24-16/h8-10,13H,3-7H2,1-2H3,(H,22,28)(H,23,26)(H,24,25)
InChIKeyHTKZZXKNZAYEHY-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.18
Rot. Bonds3

About ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate

ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate (PubChem CID 129101937) has the molecular formula C20H23BrN4O5 and a molecular weight of 479.33 g/mol. Its IUPAC name is ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
PubChem CID129101937
Molecular FormulaC20H23BrN4O5
Molecular Weight479.33 g/mol
Exact Mass478.09
IUPAC Nameethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2nc1[nH]c2Br
InChIInChI=1S/C20H23BrN4O5/c1-3-30-19(27)13-6-4-5-7-15(26)23-14-10-11(22-20(28)29-2)8-9-12(14)16-17(21)25-18(13)24-16/h8-10,13H,3-7H2,1-2H3,(H,22,28)(H,23,26)(H,24,25)
InChIKeyHTKZZXKNZAYEHY-UHFFFAOYSA-N
XLogP4.18
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The IUPAC name of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate (CID 129101937) is ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate.
What is the SMILES notation for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The canonical SMILES for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate is CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2nc1[nH]c2Br.
What is the InChIKey of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The InChIKey is HTKZZXKNZAYEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O5/c1-3-30-19(27)13-6-4-5-7-15(26)23-14-10-11(22-20(28)29-2)8-9-12(14)16-17(21)25-18(13)24-16/h8-10,13H,3-7H2,1-2H3,(H,22,28)(H,23,26)(H,24,25).
What are the key properties of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate has a molecular weight of 479.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate is sourced from PubChem (CID 129101937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).