7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H14BrFN2O2S — CID 23771113

IUPAC7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(F)c2)C(c2cccs2)c2cc(Br)ccc2N1
InChIInChI=1S/C20H14BrFN2O2S/c21-13-6-7-16-15(10-13)19(17-5-2-8-27-17)24(11-18(25)23-16)20(26)12-3-1-4-14(22)9-12/h1-10,19H,11H2,(H,23,25)
InChIKeyDXJBFMRCCDKCBO-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.83
Rot. Bonds2

About 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23771113) has the molecular formula C20H14BrFN2O2S and a molecular weight of 445.31 g/mol. Its IUPAC name is 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23771113
Molecular FormulaC20H14BrFN2O2S
Molecular Weight445.31 g/mol
Exact Mass443.99
IUPAC Name7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(F)c2)C(c2cccs2)c2cc(Br)ccc2N1
InChIInChI=1S/C20H14BrFN2O2S/c21-13-6-7-16-15(10-13)19(17-5-2-8-27-17)24(11-18(25)23-16)20(26)12-3-1-4-14(22)9-12/h1-10,19H,11H2,(H,23,25)
InChIKeyDXJBFMRCCDKCBO-UHFFFAOYSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one 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 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23771113) is 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cccc(F)c2)C(c2cccs2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DXJBFMRCCDKCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2S/c21-13-6-7-16-15(10-13)19(17-5-2-8-27-17)24(11-18(25)23-16)20(26)12-3-1-4-14(22)9-12/h1-10,19H,11H2,(H,23,25).
What are the key properties of 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 445.31 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23771113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).