methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

C23H25N3O7 — CID 53060794

IUPACmethyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2N1
InChIInChI=1S/C23H25N3O7/c1-30-18-9-14(10-19(31-2)23(18)33-4)25-20(27)13-26-17-8-6-5-7-16(17)24-15(11-21(26)28)12-22(29)32-3/h5-11,24H,12-13H2,1-4H3,(H,25,27)
InChIKeyOZRMDRUSAPJKIN-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.56
Rot. Bonds8

About methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060794) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060794
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Namemethyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2N1
InChIInChI=1S/C23H25N3O7/c1-30-18-9-14(10-19(31-2)23(18)33-4)25-20(27)13-26-17-8-6-5-7-16(17)24-15(11-21(26)28)12-22(29)32-3/h5-11,24H,12-13H2,1-4H3,(H,25,27)
InChIKeyOZRMDRUSAPJKIN-UHFFFAOYSA-N
XLogP2.56
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770471
methyl 2-[1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060785
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060941
methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060803
ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060843
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
CID 53005454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060794) is methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2N1.
What is the InChIKey of methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is OZRMDRUSAPJKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-30-18-9-14(10-19(31-2)23(18)33-4)25-20(27)13-26-17-8-6-5-7-16(17)24-15(11-21(26)28)12-22(29)32-3/h5-11,24H,12-13H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 455.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).