ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C27H24BrClN4O4 — CID 2152499

IUPACethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C27H24BrClN4O4/c1-2-37-27(36)20-15-19-23(30-22-10-6-7-13-32(22)26(19)35)33(17-8-4-3-5-9-17)24(20)31-25(34)18-14-16(28)11-12-21(18)29/h6-7,10-15,17H,2-5,8-9H2,1H3/b31-24+
InChIKeySWSDSTQLXHRNQQ-QFMPWRQOSA-N
MW583.87 g/mol
LogP5.49
Rot. Bonds4

About ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152499) has the molecular formula C27H24BrClN4O4 and a molecular weight of 583.87 g/mol. Its IUPAC name is ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2152499
Molecular FormulaC27H24BrClN4O4
Molecular Weight583.87 g/mol
Exact Mass582.07
IUPAC Nameethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C27H24BrClN4O4/c1-2-37-27(36)20-15-19-23(30-22-10-6-7-13-32(22)26(19)35)33(17-8-4-3-5-9-17)24(20)31-25(34)18-14-16(28)11-12-21(18)29/h6-7,10-15,17H,2-5,8-9H2,1H3/b31-24+
InChIKeySWSDSTQLXHRNQQ-QFMPWRQOSA-N
XLogP5.49
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152499) is ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is SWSDSTQLXHRNQQ-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H24BrClN4O4/c1-2-37-27(36)20-15-19-23(30-22-10-6-7-13-32(22)26(19)35)33(17-8-4-3-5-9-17)24(20)31-25(34)18-14-16(28)11-12-21(18)29/h6-7,10-15,17H,2-5,8-9H2,1H3/b31-24+.
What are the key properties of ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 583.87 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-bromo-2-chlorobenzoyl)imino-7-cyclohexyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2152499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).