2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one

C20H18Cl2N4O — CID 68558316

IUPAC2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one
SMILESCN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ncccc3=O)cc2C1
InChIInChI=1S/C20H18Cl2N4O/c1-24-9-10-25(15-4-6-17(21)18(22)12-15)19-7-5-16(11-14(19)13-24)26-20(27)3-2-8-23-26/h2-8,11-12H,9-10,13H2,1H3
InChIKeyWMUFERQXQXKTBP-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.12
Rot. Bonds2

About 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one

2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one (PubChem CID 68558316) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one
PubChem CID68558316
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one
SMILESCN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ncccc3=O)cc2C1
InChIInChI=1S/C20H18Cl2N4O/c1-24-9-10-25(15-4-6-17(21)18(22)12-15)19-7-5-16(11-14(19)13-24)26-20(27)3-2-8-23-26/h2-8,11-12H,9-10,13H2,1H3
InChIKeyWMUFERQXQXKTBP-UHFFFAOYSA-N
XLogP4.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one (CID 68558316) is 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one is CN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ncccc3=O)cc2C1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one?
The InChIKey is WMUFERQXQXKTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c1-24-9-10-25(15-4-6-17(21)18(22)12-15)19-7-5-16(11-14(19)13-24)26-20(27)3-2-8-23-26/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one?
2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one has a molecular weight of 401.30 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one is sourced from PubChem (CID 68558316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).