7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H19FN2O2S — CID 23908558

IUPAC7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1
InChIInChI=1S/C22H19FN2O2S/c1-14-4-2-5-15(10-14)11-21(27)25-13-20(26)24-18-8-7-16(23)12-17(18)22(25)19-6-3-9-28-19/h2-10,12,22H,11,13H2,1H3,(H,24,26)
InChIKeyLZEFYIFLUWNKMH-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.31
Rot. Bonds3

About 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23908558) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23908558
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1
InChIInChI=1S/C22H19FN2O2S/c1-14-4-2-5-15(10-14)11-21(27)25-13-20(26)24-18-8-7-16(23)12-17(18)22(25)19-6-3-9-28-19/h2-10,12,22H,11,13H2,1H3,(H,24,26)
InChIKeyLZEFYIFLUWNKMH-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23908558) is 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1cccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1.
What is the InChIKey of 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is LZEFYIFLUWNKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-14-4-2-5-15(10-14)11-21(27)25-13-20(26)24-18-8-7-16(23)12-17(18)22(25)19-6-3-9-28-19/h2-10,12,22H,11,13H2,1H3,(H,24,26).
What are the key properties of 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 394.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).