(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C23H23N5O — CID 10524137

IUPAC(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H23N5O/c1-17(29)28-13-20-9-19(11-24)7-8-23(20)27(14-21-12-25-16-26-21)15-22(28)10-18-5-3-2-4-6-18/h2-9,12,16,22H,10,13-15H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyCRZFJHYKXXQOID-JOCHJYFZSA-N
MW385.47 g/mol
LogP3.26
Rot. Bonds4

About (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10524137) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10524137
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H23N5O/c1-17(29)28-13-20-9-19(11-24)7-8-23(20)27(14-21-12-25-16-26-21)15-22(28)10-18-5-3-2-4-6-18/h2-9,12,16,22H,10,13-15H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyCRZFJHYKXXQOID-JOCHJYFZSA-N
XLogP3.26
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10524137) is (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is CC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is CRZFJHYKXXQOID-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17(29)28-13-20-9-19(11-24)7-8-23(20)27(14-21-12-25-16-26-21)15-22(28)10-18-5-3-2-4-6-18/h2-9,12,16,22H,10,13-15H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-acetyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10524137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).