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

C25H20F2N2O4 — CID 70695720

IUPAC2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C25H20F2N2O4/c1-33-22-9-7-15(12-24(31)32)10-18(22)25-17-4-2-3-5-21(17)29(23(30)13-28-25)14-16-6-8-19(26)20(27)11-16/h2-11H,12-14H2,1H3,(H,31,32)
InChIKeyMFNUBLQNLANPCY-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.98
Rot. Bonds6

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

2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 70695720) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
PubChem CID70695720
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C25H20F2N2O4/c1-33-22-9-7-15(12-24(31)32)10-18(22)25-17-4-2-3-5-21(17)29(23(30)13-28-25)14-16-6-8-19(26)20(27)11-16/h2-11H,12-14H2,1H3,(H,31,32)
InChIKeyMFNUBLQNLANPCY-UHFFFAOYSA-N
XLogP3.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (CID 70695720) is 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21.
What is the InChIKey of 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is MFNUBLQNLANPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-33-22-9-7-15(12-24(31)32)10-18(22)25-17-4-2-3-5-21(17)29(23(30)13-28-25)14-16-6-8-19(26)20(27)11-16/h2-11H,12-14H2,1H3,(H,31,32).
What are the key properties of 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?
2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 450.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 70695720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).