[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C23H19N3O7 — CID 43023233

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H19N3O7/c1-14-12-21(27)24-17-4-2-3-5-18(17)25(14)22(28)13-32-23(29)20-11-10-19(33-20)15-6-8-16(9-7-15)26(30)31/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyQWHOGOUIFLAZQV-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.78
Rot. Bonds5

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 43023233) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID43023233
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H19N3O7/c1-14-12-21(27)24-17-4-2-3-5-18(17)25(14)22(28)13-32-23(29)20-11-10-19(33-20)15-6-8-16(9-7-15)26(30)31/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyQWHOGOUIFLAZQV-UHFFFAOYSA-N
XLogP3.78
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 52619017
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40556932
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827338
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-cyclohexylideneacetate
CID 97022687

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 43023233) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is QWHOGOUIFLAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-14-12-21(27)24-17-4-2-3-5-18(17)25(14)22(28)13-32-23(29)20-11-10-19(33-20)15-6-8-16(9-7-15)26(30)31/h2-11,14H,12-13H2,1H3,(H,24,27).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 449.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 43023233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).