8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

C21H23N5O2 — CID 18422760

IUPAC8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESNc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(C(=O)O)C2
InChIInChI=1S/C21H23N5O2/c22-17-7-6-16-11-26(21(27)28)19(8-15-4-2-1-3-5-15)13-25(20(16)9-17)12-18-10-23-14-24-18/h1-7,9-10,14,19H,8,11-13,22H2,(H,23,24)(H,27,28)
InChIKeyRGHGDXPBHPMEQP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.10
Rot. Bonds4

About 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (PubChem CID 18422760) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
PubChem CID18422760
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESNc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(C(=O)O)C2
InChIInChI=1S/C21H23N5O2/c22-17-7-6-16-11-26(21(27)28)19(8-15-4-2-1-3-5-15)13-25(20(16)9-17)12-18-10-23-14-24-18/h1-7,9-10,14,19H,8,11-13,22H2,(H,23,24)(H,27,28)
InChIKeyRGHGDXPBHPMEQP-UHFFFAOYSA-N
XLogP3.10
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 10648132
tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 18422818
tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 11621028
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
CID 18422612
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
CID 18422854
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11712930

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The IUPAC name of 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (CID 18422760) is 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.
What is the SMILES notation for 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The canonical SMILES for 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is Nc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(C(=O)O)C2.
What is the InChIKey of 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The InChIKey is RGHGDXPBHPMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-17-7-6-16-11-26(21(27)28)19(8-15-4-2-1-3-5-15)13-25(20(16)9-17)12-18-10-23-14-24-18/h1-7,9-10,14,19H,8,11-13,22H2,(H,23,24)(H,27,28).
What are the key properties of 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid has a molecular weight of 377.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is sourced from PubChem (CID 18422760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).