2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

C15H15F3N2O5 — CID 54406449

IUPAC2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOC(=O)CC1Nc2ccc(C(=O)O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F3N2O5/c1-25-12(21)5-11-13(22)20(7-15(16,17)18)6-9-4-8(14(23)24)2-3-10(9)19-11/h2-4,11,19H,5-7H2,1H3,(H,23,24)
InChIKeyVRAOPGJVXVUDRH-UHFFFAOYSA-N
MW360.29 g/mol
LogP1.63
Rot. Bonds4

About 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 54406449) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
PubChem CID54406449
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Name2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOC(=O)CC1Nc2ccc(C(=O)O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F3N2O5/c1-25-12(21)5-11-13(22)20(7-15(16,17)18)6-9-4-8(14(23)24)2-3-10(9)19-11/h2-4,11,19H,5-7H2,1H3,(H,23,24)
InChIKeyVRAOPGJVXVUDRH-UHFFFAOYSA-N
XLogP1.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 10936604
(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 59054800
6-(2-methoxy-2-oxoethyl)-6,11-dihydro-5H-benzo[c][1]benzazepine-2-carboxylic acid
CID 19591893
2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 23297795
(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 59082338
2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70295033
methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054805
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054804
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 23297695
CID 88928275
CID 88928275
2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 54144587

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (CID 54406449) is 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is COC(=O)CC1Nc2ccc(C(=O)O)cc2CN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is VRAOPGJVXVUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-25-12(21)5-11-13(22)20(7-15(16,17)18)6-9-4-8(14(23)24)2-3-10(9)19-11/h2-4,11,19H,5-7H2,1H3,(H,23,24).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 360.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 54406449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).