2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C29H27N3O3 — CID 70092325

IUPAC2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1c2cc(C=Cc3ccc(C#N)cc3)ccc2CN(CCc2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C29H27N3O3/c1-31-26-17-23(10-7-22-8-11-24(19-30)12-9-22)13-14-25(26)20-32(29(35)27(31)18-28(33)34)16-15-21-5-3-2-4-6-21/h2-14,17,27H,15-16,18,20H2,1H3,(H,33,34)
InChIKeyIJZTYHIHNBPPSE-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.59
Rot. Bonds7

About 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70092325) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70092325
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1c2cc(C=Cc3ccc(C#N)cc3)ccc2CN(CCc2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C29H27N3O3/c1-31-26-17-23(10-7-22-8-11-24(19-30)12-9-22)13-14-25(26)20-32(29(35)27(31)18-28(33)34)16-15-21-5-3-2-4-6-21/h2-14,17,27H,15-16,18,20H2,1H3,(H,33,34)
InChIKeyIJZTYHIHNBPPSE-UHFFFAOYSA-N
XLogP4.59
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70092325) is 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is CN1c2cc(C=Cc3ccc(C#N)cc3)ccc2CN(CCc2ccccc2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is IJZTYHIHNBPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-31-26-17-23(10-7-22-8-11-24(19-30)12-9-22)13-14-25(26)20-32(29(35)27(31)18-28(33)34)16-15-21-5-3-2-4-6-21/h2-14,17,27H,15-16,18,20H2,1H3,(H,33,34).
What are the key properties of 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70092325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).