[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate

C22H23N3O6 — CID 91020326

IUPAC[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate
SMILESCCC1N=C(c2cccc(C(N)=O)c2)c2cc(OC)c(OC)cc2N(OC(C)=O)C1=O
InChIInChI=1S/C22H23N3O6/c1-5-16-22(28)25(31-12(2)26)17-11-19(30-4)18(29-3)10-15(17)20(24-16)13-7-6-8-14(9-13)21(23)27/h6-11,16H,5H2,1-4H3,(H2,23,27)
InChIKeyUVDXHWHUOMNWFF-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.24
Rot. Bonds6

About [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate

[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate (PubChem CID 91020326) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate.

Molecular Properties

Compound Name[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate
PubChem CID91020326
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate
SMILESCCC1N=C(c2cccc(C(N)=O)c2)c2cc(OC)c(OC)cc2N(OC(C)=O)C1=O
InChIInChI=1S/C22H23N3O6/c1-5-16-22(28)25(31-12(2)26)17-11-19(30-4)18(29-3)10-15(17)20(24-16)13-7-6-8-14(9-13)21(23)27/h6-11,16H,5H2,1-4H3,(H2,23,27)
InChIKeyUVDXHWHUOMNWFF-UHFFFAOYSA-N
XLogP2.24
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(7,8-dimethoxy-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10362432
3-[7-(4-acetylphenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11430620
3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69459044
3-[7-(2,4-dimethoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11441786
3-(2,3,4-trimethoxyphenyl)benzamide
CID 174562773
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072
3-(3-fluoro-4-methoxyphenyl)benzamide
CID 68818750
3-(8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10448865
8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one
CID 10136533
N-benzyl-3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10072103
4-methoxy-3-(3-methoxyphenyl)benzamide
CID 123866555
3-(2-methoxyphenyl)benzoic acid
CID 2759547

Frequently Asked Questions

What is the IUPAC name of [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate?
The IUPAC name of [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate (CID 91020326) is [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate.
What is the SMILES notation for [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate?
The canonical SMILES for [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate is CCC1N=C(c2cccc(C(N)=O)c2)c2cc(OC)c(OC)cc2N(OC(C)=O)C1=O.
What is the InChIKey of [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate?
The InChIKey is UVDXHWHUOMNWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-5-16-22(28)25(31-12(2)26)17-11-19(30-4)18(29-3)10-15(17)20(24-16)13-7-6-8-14(9-13)21(23)27/h6-11,16H,5H2,1-4H3,(H2,23,27).
What are the key properties of [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate?
[5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate has a molecular weight of 425.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-carbamoylphenyl)-3-ethyl-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-1-yl] acetate is sourced from PubChem (CID 91020326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).