methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate

C24H21BrN2O5 — CID 101443550

IUPACmethyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@]2(CC=O)C(=O)C(=O)CC[C@@]23c2c(Br)cccc2N(C)[C@@H]13
InChIInChI=1S/C24H21BrN2O5/c1-26-17-9-5-7-15(25)19(17)24-11-10-18(29)20(30)23(24,12-13-28)14-6-3-4-8-16(14)27(21(24)26)22(31)32-2/h3-9,13,21H,10-12H2,1-2H3/t21-,23-,24-/m0/s1
InChIKeyKVXUDBFKRGJIOB-XWGVYQGASA-N
MW497.35 g/mol
LogP3.51
Rot. Bonds2

About methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate

methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate (PubChem CID 101443550) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate
PubChem CID101443550
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Namemethyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@]2(CC=O)C(=O)C(=O)CC[C@@]23c2c(Br)cccc2N(C)[C@@H]13
InChIInChI=1S/C24H21BrN2O5/c1-26-17-9-5-7-15(25)19(17)24-11-10-18(29)20(30)23(24,12-13-28)14-6-3-4-8-16(14)27(21(24)26)22(31)32-2/h3-9,13,21H,10-12H2,1-2H3/t21-,23-,24-/m0/s1
InChIKeyKVXUDBFKRGJIOB-XWGVYQGASA-N
XLogP3.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-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 methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate?
The IUPAC name of methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate (CID 101443550) is methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate.
What is the SMILES notation for methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate?
The canonical SMILES for methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate is COC(=O)N1c2ccccc2[C@@]2(CC=O)C(=O)C(=O)CC[C@@]23c2c(Br)cccc2N(C)[C@@H]13.
What is the InChIKey of methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate?
The InChIKey is KVXUDBFKRGJIOB-XWGVYQGASA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-26-17-9-5-7-15(25)19(17)24-11-10-18(29)20(30)23(24,12-13-28)14-6-3-4-8-16(14)27(21(24)26)22(31)32-2/h3-9,13,21H,10-12H2,1-2H3/t21-,23-,24-/m0/s1.
What are the key properties of methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate?
methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate has a molecular weight of 497.35 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate is sourced from PubChem (CID 101443550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).