7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

C20H23BrN4O — CID 19867

IUPAC7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyBFBORCIDXZKKRL-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.37
Rot. Bonds6

About 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 19867) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID19867
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyBFBORCIDXZKKRL-UHFFFAOYSA-N
XLogP3.37
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (CID 19867) is 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is CCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is BFBORCIDXZKKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 415.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).