4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H24F2N2O2 — CID 5107834

IUPAC4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C23H24F2N2O2/c24-17-8-6-16(7-9-17)23-19-13-18(25)10-11-20(19)26-21(28)14-27(23)22(29)12-5-15-3-1-2-4-15/h6-11,13,15,23H,1-5,12,14H2,(H,26,28)
InChIKeyDMVPSIBNMYLWTN-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.81
Rot. Bonds4

About 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5107834) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5107834
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C23H24F2N2O2/c24-17-8-6-16(7-9-17)23-19-13-18(25)10-11-20(19)26-21(28)14-27(23)22(29)12-5-15-3-1-2-4-15/h6-11,13,15,23H,1-5,12,14H2,(H,26,28)
InChIKeyDMVPSIBNMYLWTN-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5107834) is 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCC2CCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DMVPSIBNMYLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-17-8-6-16(7-9-17)23-19-13-18(25)10-11-20(19)26-21(28)14-27(23)22(29)12-5-15-3-1-2-4-15/h6-11,13,15,23H,1-5,12,14H2,(H,26,28).
What are the key properties of 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 398.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5107834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).