(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C25H32N4O2+2 — CID 8549297

IUPAC(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-20-18-24(30)26-22-11-5-6-12-23(22)29(20)25(31)19-28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3,(H,26,30)/p+2/b10-7+/t20-/m1/s1
InChIKeyLFZQFYHUEGHOGV-JRMCHAMMSA-P
MW420.56 g/mol
LogP0.25
Rot. Bonds5

About (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8549297) has the molecular formula C25H32N4O2+2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID8549297
Molecular FormulaC25H32N4O2+2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-20-18-24(30)26-22-11-5-6-12-23(22)29(20)25(31)19-28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3,(H,26,30)/p+2/b10-7+/t20-/m1/s1
InChIKeyLFZQFYHUEGHOGV-JRMCHAMMSA-P
XLogP0.25
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8541768
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
CID 8544704
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(4S)-N,4-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 6934559
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8549297) is (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LFZQFYHUEGHOGV-JRMCHAMMSA-P. The full InChI is InChI=1S/C25H30N4O2/c1-20-18-24(30)26-22-11-5-6-12-23(22)29(20)25(31)19-28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3,(H,26,30)/p+2/b10-7+/t20-/m1/s1.
What are the key properties of (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 420.56 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8549297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).