8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H15ClN4O — CID 22317570

IUPAC8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2
InChIInChI=1S/C20H15ClN4O/c1-12-7-18-19(9-16(12)21)25-20(26)10-17(24-18)14-4-2-3-13(8-14)15-5-6-22-23-11-15/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyITPMBZMJFFOBBB-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.57
Rot. Bonds2

About 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317570) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317570
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2
InChIInChI=1S/C20H15ClN4O/c1-12-7-18-19(9-16(12)21)25-20(26)10-17(24-18)14-4-2-3-13(8-14)15-5-6-22-23-11-15/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyITPMBZMJFFOBBB-UHFFFAOYSA-N
XLogP4.57
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317570) is 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2.
What is the InChIKey of 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ITPMBZMJFFOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-12-7-18-19(9-16(12)21)25-20(26)10-17(24-18)14-4-2-3-13(8-14)15-5-6-22-23-11-15/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 362.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).