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

C24H25N5O2 — CID 10811789

IUPACethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCCOC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-2-31-24(30)29-14-20-10-19(12-25)8-9-23(20)28(15-21-13-26-17-27-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,2,11,14-16H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyFQPSHGVXEHSFQP-JOCHJYFZSA-N
MW415.50 g/mol
LogP3.87
Rot. Bonds5

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

ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 10811789) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID10811789
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Nameethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCCOC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-2-31-24(30)29-14-20-10-19(12-25)8-9-23(20)28(15-21-13-26-17-27-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,2,11,14-16H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyFQPSHGVXEHSFQP-JOCHJYFZSA-N
XLogP3.87
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 10811789) is ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CCOC(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is FQPSHGVXEHSFQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-31-24(30)29-14-20-10-19(12-25)8-9-23(20)28(15-21-13-26-17-27-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,2,11,14-16H2,1H3,(H,26,27)/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 10811789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).