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

C25H21FN2O4 — CID 53495002

IUPAC2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H21FN2O4/c1-32-22-11-8-17(13-24(30)31)12-20(22)25-19-4-2-3-5-21(19)28(23(29)14-27-25)15-16-6-9-18(26)10-7-16/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyAUMFSVOAGVFNOW-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.85
Rot. Bonds6

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

2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 53495002) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
PubChem CID53495002
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H21FN2O4/c1-32-22-11-8-17(13-24(30)31)12-20(22)25-19-4-2-3-5-21(19)28(23(29)14-27-25)15-16-6-9-18(26)10-7-16/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyAUMFSVOAGVFNOW-UHFFFAOYSA-N
XLogP3.85
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (CID 53495002) is 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is AUMFSVOAGVFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-32-22-11-8-17(13-24(30)31)12-20(22)25-19-4-2-3-5-21(19)28(23(29)14-27-25)15-16-6-9-18(26)10-7-16/h2-12H,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 432.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 53495002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).