5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H16Cl2N2O3 — CID 20898925

IUPAC5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C18H16Cl2N2O3/c1-11-9-22(15-5-3-2-4-14(15)21-18(11)24)17(23)10-25-16-7-6-12(19)8-13(16)20/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyQAFKXIKHWRGNGT-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.99
Rot. Bonds3

About 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 20898925) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID20898925
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C18H16Cl2N2O3/c1-11-9-22(15-5-3-2-4-14(15)21-18(11)24)17(23)10-25-16-7-6-12(19)8-13(16)20/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyQAFKXIKHWRGNGT-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 20898925) is 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2NC1=O.
What is the InChIKey of 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is QAFKXIKHWRGNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-11-9-22(15-5-3-2-4-14(15)21-18(11)24)17(23)10-25-16-7-6-12(19)8-13(16)20/h2-8,11H,9-10H2,1H3,(H,21,24).
What are the key properties of 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 379.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 20898925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).