ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate

C23H25N5O3S — CID 54019403

IUPACethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
SMILES[C-]#[N+]c1ccc2c(c1)CN(S(=O)(=O)OCC)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H25N5O3S/c1-3-31-32(29,30)28-14-19-12-20(24-2)9-10-23(19)27(15-21-13-25-17-26-21)16-22(28)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,3,11,14-16H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyKXWPWPGCGRQULD-JOCHJYFZSA-N
MW451.55 g/mol
LogP3.68
Rot. Bonds7

About ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate

ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate (PubChem CID 54019403) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate.

Molecular Properties

Compound Nameethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
PubChem CID54019403
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Nameethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
SMILES[C-]#[N+]c1ccc2c(c1)CN(S(=O)(=O)OCC)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H25N5O3S/c1-3-31-32(29,30)28-14-19-12-20(24-2)9-10-23(19)27(15-21-13-25-17-26-21)16-22(28)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,3,11,14-16H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyKXWPWPGCGRQULD-JOCHJYFZSA-N
XLogP3.68
TPSA82.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
(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-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
CID 139823627
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-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 10648132
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422607
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate?
The IUPAC name of ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate (CID 54019403) is ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate.
What is the SMILES notation for ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate?
The canonical SMILES for ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate is [C-]#[N+]c1ccc2c(c1)CN(S(=O)(=O)OCC)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate?
The InChIKey is KXWPWPGCGRQULD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-31-32(29,30)28-14-19-12-20(24-2)9-10-23(19)27(15-21-13-25-17-26-21)16-22(28)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,3,11,14-16H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate?
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate has a molecular weight of 451.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate is sourced from PubChem (CID 54019403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).