(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

C28H28N4O2 — CID 53326327

IUPAC(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C(CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)N1CCNCC1
InChIInChI=1S/C28H28N4O2/c33-26(31-17-15-29-16-18-31)20-32-25-14-8-7-13-23(25)27(22-11-5-2-6-12-22)30-24(28(32)34)19-21-9-3-1-4-10-21/h1-14,24,29H,15-20H2/t24-/m0/s1
InChIKeyUZOCUFQUEIHUFR-DEOSSOPVSA-N
MW452.56 g/mol
LogP2.91
Rot. Bonds5

About (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 53326327) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID53326327
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C(CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)N1CCNCC1
InChIInChI=1S/C28H28N4O2/c33-26(31-17-15-29-16-18-31)20-32-25-14-8-7-13-23(25)27(22-11-5-2-6-12-22)30-24(28(32)34)19-21-9-3-1-4-10-21/h1-14,24,29H,15-20H2/t24-/m0/s1
InChIKeyUZOCUFQUEIHUFR-DEOSSOPVSA-N
XLogP2.91
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 53326327) is (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C(CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)N1CCNCC1.
What is the InChIKey of (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UZOCUFQUEIHUFR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-26(31-17-15-29-16-18-31)20-32-25-14-8-7-13-23(25)27(22-11-5-2-6-12-22)30-24(28(32)34)19-21-9-3-1-4-10-21/h1-14,24,29H,15-20H2/t24-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 452.56 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 53326327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).