7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane

C20H23ClN2O2 — CID 143452643

IUPAC7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(C2=NC(C)C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN2O2.C2H6/c1-11-18(22)21(2)16-9-6-13(19)10-15(16)17(20-11)12-4-7-14(23-3)8-5-12;1-2/h4-11H,1-3H3;1-2H3
InChIKeyJUEYCOHKNQTDLG-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.58
Rot. Bonds2

About 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane

7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane (PubChem CID 143452643) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
PubChem CID143452643
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(C2=NC(C)C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN2O2.C2H6/c1-11-18(22)21(2)16-9-6-13(19)10-15(16)17(20-11)12-4-7-14(23-3)8-5-12;1-2/h4-11H,1-3H3;1-2H3
InChIKeyJUEYCOHKNQTDLG-UHFFFAOYSA-N
XLogP4.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919
1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 157292593
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101245126
3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22312322

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane (CID 143452643) is 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane is CC.COc1ccc(C2=NC(C)C(=O)N(C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane?
The InChIKey is JUEYCOHKNQTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2.C2H6/c1-11-18(22)21(2)16-9-6-13(19)10-15(16)17(20-11)12-4-7-14(23-3)8-5-12;1-2/h4-11H,1-3H3;1-2H3.
What are the key properties of 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane?
7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane has a molecular weight of 358.87 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 143452643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).