2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C20H20N2O3 — CID 174303248

IUPAC2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESC=Cc1ccccc1N1Cc2ccccc2N(C)C(CC(=O)O)C1=O
InChIInChI=1S/C20H20N2O3/c1-3-14-8-4-7-11-17(14)22-13-15-9-5-6-10-16(15)21(2)18(20(22)25)12-19(23)24/h3-11,18H,1,12-13H2,2H3,(H,23,24)
InChIKeyPOGJZSQOFSFKEN-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.16
Rot. Bonds4

About 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 174303248) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID174303248
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESC=Cc1ccccc1N1Cc2ccccc2N(C)C(CC(=O)O)C1=O
InChIInChI=1S/C20H20N2O3/c1-3-14-8-4-7-11-17(14)22-13-15-9-5-6-10-16(15)21(2)18(20(22)25)12-19(23)24/h3-11,18H,1,12-13H2,2H3,(H,23,24)
InChIKeyPOGJZSQOFSFKEN-UHFFFAOYSA-N
XLogP3.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
CID 70059112
2-(1,4-dimethyl-3-oxo-5-propan-2-yl-2H-quinoxalin-2-yl)acetic acid
CID 84642269
2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 54137617
2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70092325
2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid
CID 84634601
ethane;1-(1-methyl-2,3-dihydroindol-2-yl)ethanone
CID 145087569
2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70158063
2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 142654255
(5R)-5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 97110330
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide
CID 174341621
tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 174301693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 174303248) is 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is C=Cc1ccccc1N1Cc2ccccc2N(C)C(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is POGJZSQOFSFKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-14-8-4-7-11-17(14)22-13-15-9-5-6-10-16(15)21(2)18(20(22)25)12-19(23)24/h3-11,18H,1,12-13H2,2H3,(H,23,24).
What are the key properties of 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 174303248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).