7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C24H17BrN4O2 — CID 3645286

IUPAC7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C24H17BrN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2
InChIKeyDFGHDKMDWRYPTF-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.84
Rot. Bonds3

About 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3645286) has the molecular formula C24H17BrN4O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID3645286
Molecular FormulaC24H17BrN4O2
Molecular Weight473.33 g/mol
Exact Mass472.05
IUPAC Name7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C24H17BrN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2
InChIKeyDFGHDKMDWRYPTF-UHFFFAOYSA-N
XLogP3.84
TPSA67.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-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-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 3645286) is 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is DFGHDKMDWRYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2.
What are the key properties of 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 473.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3645286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).