methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate

C22H22N2O4 — CID 53005454

IUPACmethyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)c2ccccc2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C22H22N2O4/c1-14-9-18-19(10-15(14)2)24(13-20(25)16-7-5-4-6-8-16)21(26)11-17(23-18)12-22(27)28-3/h4-11,23H,12-13H2,1-3H3
InChIKeyGQQABRFURGNAPQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate

methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate (PubChem CID 53005454) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
PubChem CID53005454
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)c2ccccc2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C22H22N2O4/c1-14-9-18-19(10-15(14)2)24(13-20(25)16-7-5-4-6-8-16)21(26)11-17(23-18)12-22(27)28-3/h4-11,23H,12-13H2,1-3H3
InChIKeyGQQABRFURGNAPQ-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate?
The IUPAC name of methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate (CID 53005454) is methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate.
What is the SMILES notation for methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate?
The canonical SMILES for methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate is COC(=O)CC1=CC(=O)N(CC(=O)c2ccccc2)c2cc(C)c(C)cc2N1.
What is the InChIKey of methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate?
The InChIKey is GQQABRFURGNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-9-18-19(10-15(14)2)24(13-20(25)16-7-5-4-6-8-16)21(26)11-17(23-18)12-22(27)28-3/h4-11,23H,12-13H2,1-3H3.
What are the key properties of methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate?
methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate has a molecular weight of 378.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate is sourced from PubChem (CID 53005454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).