5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one

C22H16Cl2N2O — CID 11474909

IUPAC5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cc(Cl)cc(Cl)c2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C22H16Cl2N2O/c1-26-20-8-7-15(14-5-3-2-4-6-14)11-19(20)22(25-13-21(26)27)16-9-17(23)12-18(24)10-16/h2-12H,13H2,1H3
InChIKeyUFESVDPGJHMMFB-UHFFFAOYSA-N
MW395.29 g/mol
LogP5.47
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one

5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 11474909) has the molecular formula C22H16Cl2N2O and a molecular weight of 395.29 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID11474909
Molecular FormulaC22H16Cl2N2O
Molecular Weight395.29 g/mol
Exact Mass394.06
IUPAC Name5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cc(Cl)cc(Cl)c2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C22H16Cl2N2O/c1-26-20-8-7-15(14-5-3-2-4-6-14)11-19(20)22(25-13-21(26)27)16-9-17(23)12-18(24)10-16/h2-12H,13H2,1H3
InChIKeyUFESVDPGJHMMFB-UHFFFAOYSA-N
XLogP5.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one (CID 11474909) is 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2cc(Cl)cc(Cl)c2)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UFESVDPGJHMMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O/c1-26-20-8-7-15(14-5-3-2-4-6-14)11-19(20)22(25-13-21(26)27)16-9-17(23)12-18(24)10-16/h2-12H,13H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one?
5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 395.29 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11474909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).