2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid

C25H22N2O4 — CID 59644708

IUPAC2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O4/c1-31-22-12-11-18(14-24(29)30)13-20(22)25-19-9-5-6-10-21(19)27(23(28)15-26-25)16-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyVNYIESSUMLDRIN-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.71
Rot. Bonds6

About 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid

2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid (PubChem CID 59644708) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid
PubChem CID59644708
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O4/c1-31-22-12-11-18(14-24(29)30)13-20(22)25-19-9-5-6-10-21(19)27(23(28)15-26-25)16-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyVNYIESSUMLDRIN-UHFFFAOYSA-N
XLogP3.71
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid (CID 59644708) is 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid?
The InChIKey is VNYIESSUMLDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-31-22-12-11-18(14-24(29)30)13-20(22)25-19-9-5-6-10-21(19)27(23(28)15-26-25)16-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid?
2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzyl-2-oxo-3H-1,4-benzodiazepin-5-yl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 59644708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).