ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate

C21H18BrNO2 — CID 102401747

IUPACethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)-c1ccccc1Cc1ccc(C)n1-2
InChIInChI=1S/C21H18BrNO2/c1-3-25-21(24)15-11-18-17-7-5-4-6-14(17)10-16-9-8-13(2)23(16)20(18)19(22)12-15/h4-9,11-12H,3,10H2,1-2H3
InChIKeyYLEHCTVIOHJDBT-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.30
Rot. Bonds2

About ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate

ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate (PubChem CID 102401747) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate
PubChem CID102401747
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Nameethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)-c1ccccc1Cc1ccc(C)n1-2
InChIInChI=1S/C21H18BrNO2/c1-3-25-21(24)15-11-18-17-7-5-4-6-14(17)10-16-9-8-13(2)23(16)20(18)19(22)12-15/h4-9,11-12H,3,10H2,1-2H3
InChIKeyYLEHCTVIOHJDBT-UHFFFAOYSA-N
XLogP5.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate with MolForge

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Related Compounds

3-[5-(4-Bromophenyl)-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrrol-2-YL]propanoic acid
CID 15991276
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CID 168280216
2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 1217318
ethyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 958812
Ethyl 3-methylpyrrolo[1,2-f]phenanthridine-7-carboxylate
CID 102385252
Methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate
CID 135368234
Methyl 4-(3,6-dibromocarbazol-9-yl)benzoate
CID 101951090
Ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 11666923
Ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate
CID 102385253
Ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate
CID 102385255
Ethyl 1-(1-bromonaphthalen-2-yl)-2-methyl-5-phenyl-1h-pyrrole-3-carboxylate
CID 129839417
methyl 5-(3-bromophenyl)-1-[2-tert-butyl-4-[(E)-2-phenylethenyl]phenyl]-2-methylpyrrole-3-carboxylate
CID 132488418

Frequently Asked Questions

What is the IUPAC name of ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate?
The IUPAC name of ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate (CID 102401747) is ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate.
What is the SMILES notation for ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate?
The canonical SMILES for ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate is CCOC(=O)c1cc(Br)c2c(c1)-c1ccccc1Cc1ccc(C)n1-2.
What is the InChIKey of ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate?
The InChIKey is YLEHCTVIOHJDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-3-25-21(24)15-11-18-17-7-5-4-6-14(17)10-16-9-8-13(2)23(16)20(18)19(22)12-15/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate?
ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate is sourced from PubChem (CID 102401747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).