1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid

C19H20N2O3 — CID 57226311

IUPAC1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C19H20N2O3/c22-18(11-10-14-6-2-1-3-7-14)21-13-16(19(23)24)20-12-15-8-4-5-9-17(15)21/h1-9,16,20H,10-13H2,(H,23,24)
InChIKeyBUIYHFPZCMVRGO-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds4

About 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid

1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 57226311) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid
PubChem CID57226311
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C19H20N2O3/c22-18(11-10-14-6-2-1-3-7-14)21-13-16(19(23)24)20-12-15-8-4-5-9-17(15)21/h1-9,16,20H,10-13H2,(H,23,24)
InChIKeyBUIYHFPZCMVRGO-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
methyl (4R)-2-oxo-1-(3-phenylpropanoyl)imidazolidine-4-carboxylate
CID 10492694
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one
CID 70205812
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95326480
1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15542917
3-(4-phenylphenyl)-1-[3-(piperidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15542921
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-phenylethylamino)propan-1-one
CID 109024285
4-amino-1-(3-phenylpropanoyl)pyrrolidin-2-one
CID 112534759

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid (CID 57226311) is 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid is O=C(O)C1CN(C(=O)CCc2ccccc2)c2ccccc2CN1.
What is the InChIKey of 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is BUIYHFPZCMVRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(11-10-14-6-2-1-3-7-14)21-13-16(19(23)24)20-12-15-8-4-5-9-17(15)21/h1-9,16,20H,10-13H2,(H,23,24).
What are the key properties of 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid?
1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 57226311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).