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

C22H25FN2O2S — CID 23931694

IUPAC4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)C(c2cccs2)c2cc(F)ccc2N1
InChIInChI=1S/C22H25FN2O2S/c23-16-9-10-18-17(13-16)22(19-7-4-12-28-19)25(14-20(26)24-18)21(27)11-8-15-5-2-1-3-6-15/h4,7,9-10,12-13,15,22H,1-3,5-6,8,11,14H2,(H,24,26)
InChIKeyLDOGADNRVMPFPJ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.12
Rot. Bonds4

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

4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23931694) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23931694
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)C(c2cccs2)c2cc(F)ccc2N1
InChIInChI=1S/C22H25FN2O2S/c23-16-9-10-18-17(13-16)22(19-7-4-12-28-19)25(14-20(26)24-18)21(27)11-8-15-5-2-1-3-6-15/h4,7,9-10,12-13,15,22H,1-3,5-6,8,11,14H2,(H,24,26)
InChIKeyLDOGADNRVMPFPJ-UHFFFAOYSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23931694) is 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCC2CCCCC2)C(c2cccs2)c2cc(F)ccc2N1.
What is the InChIKey of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is LDOGADNRVMPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c23-16-9-10-18-17(13-16)22(19-7-4-12-28-19)25(14-20(26)24-18)21(27)11-8-15-5-2-1-3-6-15/h4,7,9-10,12-13,15,22H,1-3,5-6,8,11,14H2,(H,24,26).
What are the key properties of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23931694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).