(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C24H26N6O — CID 10501927

IUPAC(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H26N6O/c1-28(2)24(31)30-14-20-10-19(12-25)8-9-23(20)29(15-21-13-26-17-27-21)16-22(30)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXZTNIAUKBZXXOI-JOCHJYFZSA-N
MW414.51 g/mol
LogP3.40
Rot. Bonds4

About (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 10501927) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID10501927
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H26N6O/c1-28(2)24(31)30-14-20-10-19(12-25)8-9-23(20)29(15-21-13-26-17-27-21)16-22(30)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXZTNIAUKBZXXOI-JOCHJYFZSA-N
XLogP3.40
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 10501927) is (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is XZTNIAUKBZXXOI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N6O/c1-28(2)24(31)30-14-20-10-19(12-25)8-9-23(20)29(15-21-13-26-17-27-21)16-22(30)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 10501927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).