3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one

C21H21FN4O2 — CID 67881797

IUPAC3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H21FN4O2/c22-16-9-3-1-7-14(16)19-15-8-2-4-10-17(15)26(21(28)20(23)24-19)13-18(27)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-13,23H2
InChIKeyPWKJXGSGTKAJKZ-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one

3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 67881797) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID67881797
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H21FN4O2/c22-16-9-3-1-7-14(16)19-15-8-2-4-10-17(15)26(21(28)20(23)24-19)13-18(27)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-13,23H2
InChIKeyPWKJXGSGTKAJKZ-UHFFFAOYSA-N
XLogP1.92
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one (CID 67881797) is 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is PWKJXGSGTKAJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-16-9-3-1-7-14(16)19-15-8-2-4-10-17(15)26(21(28)20(23)24-19)13-18(27)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-13,23H2.
What are the key properties of 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 380.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67881797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).