(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide

C18H15BrFN3O — CID 6441207

IUPAC(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide
SMILESCN1/C(=C/C(N)=O)CN=C(c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-9H,10H2,1H3,(H2,21,24)/b12-9+
InChIKeyUXZLCTPPDQCADI-FMIVXFBMSA-N
MW388.24 g/mol
LogP3.24
Rot. Bonds2

About (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide

(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide (PubChem CID 6441207) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide
PubChem CID6441207
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC Name(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide
SMILESCN1/C(=C/C(N)=O)CN=C(c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-9H,10H2,1H3,(H2,21,24)/b12-9+
InChIKeyUXZLCTPPDQCADI-FMIVXFBMSA-N
XLogP3.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide 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 (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide (CID 6441207) is (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide is CN1/C(=C/C(N)=O)CN=C(c2ccccc2F)c2cc(Br)ccc21.
What is the InChIKey of (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide?
The InChIKey is UXZLCTPPDQCADI-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-9H,10H2,1H3,(H2,21,24)/b12-9+.
What are the key properties of (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide?
(2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide has a molecular weight of 388.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[7-bromo-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide is sourced from PubChem (CID 6441207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).