(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H28BrClN2O5 — CID 17258507

IUPAC(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
SMILESCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)c(Cl)c(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C36H28BrClN2O5/c1-3-28(33(41)20-7-5-4-6-8-20)45-36(44)25-17-27(39-32-18(2)31(38)26(37)16-24(25)32)19-11-13-23(14-12-19)40-34(42)29-21-9-10-22(15-21)30(29)35(40)43/h4-14,16-17,21-22,28-30H,3,15H2,1-2H3
InChIKeyQXGVSGRSBWKNGY-UHFFFAOYSA-N
MW683.99 g/mol
LogP7.76
Rot. Bonds7

About (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 17258507) has the molecular formula C36H28BrClN2O5 and a molecular weight of 683.99 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
PubChem CID17258507
Molecular FormulaC36H28BrClN2O5
Molecular Weight683.99 g/mol
Exact Mass682.09
IUPAC Name(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
SMILESCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)c(Cl)c(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C36H28BrClN2O5/c1-3-28(33(41)20-7-5-4-6-8-20)45-36(44)25-17-27(39-32-18(2)31(38)26(37)16-24(25)32)19-11-13-23(14-12-19)40-34(42)29-21-9-10-22(15-21)30(29)35(40)43/h4-14,16-17,21-22,28-30H,3,15H2,1-2H3
InChIKeyQXGVSGRSBWKNGY-UHFFFAOYSA-N
XLogP7.76
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.99
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-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 (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 17258507) is (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)c(Cl)c(Br)cc12)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?
The InChIKey is QXGVSGRSBWKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BrClN2O5/c1-3-28(33(41)20-7-5-4-6-8-20)45-36(44)25-17-27(39-32-18(2)31(38)26(37)16-24(25)32)19-11-13-23(14-12-19)40-34(42)29-21-9-10-22(15-21)30(29)35(40)43/h4-14,16-17,21-22,28-30H,3,15H2,1-2H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?
(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 683.99 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 17258507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).