7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H15FN2O2S — CID 23988546

IUPAC7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1cccs1
InChIInChI=1S/C16H15FN2O2S/c1-2-15(21)19-9-14(20)18-12-6-5-10(17)8-11(12)16(19)13-4-3-7-22-13/h3-8,16H,2,9H2,1H3,(H,18,20)
InChIKeyUSYUMWZIYMQXTM-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.17
Rot. Bonds2

About 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23988546) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23988546
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1cccs1
InChIInChI=1S/C16H15FN2O2S/c1-2-15(21)19-9-14(20)18-12-6-5-10(17)8-11(12)16(19)13-4-3-7-22-13/h3-8,16H,2,9H2,1H3,(H,18,20)
InChIKeyUSYUMWZIYMQXTM-UHFFFAOYSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23988546) is 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1cccs1.
What is the InChIKey of 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is USYUMWZIYMQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-2-15(21)19-9-14(20)18-12-6-5-10(17)8-11(12)16(19)13-4-3-7-22-13/h3-8,16H,2,9H2,1H3,(H,18,20).
What are the key properties of 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23988546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).