3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid

C27H31F2N3O5 — CID 70063593

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid
SMILESCC(CN1CC(=O)N(Cc2ccc(F)cc2F)c2ccc(OCCC3CCNCC3)cc2C1=O)C(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-17(27(35)36)14-31-16-25(33)32(15-19-2-3-20(28)12-23(19)29)24-5-4-21(13-22(24)26(31)34)37-11-8-18-6-9-30-10-7-18/h2-5,12-13,17-18,30H,6-11,14-16H2,1H3,(H,35,36)
InChIKeyMNFNWBOHVFLSKQ-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.44
Rot. Bonds9

About 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid

3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid (PubChem CID 70063593) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid
PubChem CID70063593
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid
SMILESCC(CN1CC(=O)N(Cc2ccc(F)cc2F)c2ccc(OCCC3CCNCC3)cc2C1=O)C(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-17(27(35)36)14-31-16-25(33)32(15-19-2-3-20(28)12-23(19)29)24-5-4-21(13-22(24)26(31)34)37-11-8-18-6-9-30-10-7-18/h2-5,12-13,17-18,30H,6-11,14-16H2,1H3,(H,35,36)
InChIKeyMNFNWBOHVFLSKQ-UHFFFAOYSA-N
XLogP3.44
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid (CID 70063593) is 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid is CC(CN1CC(=O)N(Cc2ccc(F)cc2F)c2ccc(OCCC3CCNCC3)cc2C1=O)C(=O)O.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid?
The InChIKey is MNFNWBOHVFLSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-17(27(35)36)14-31-16-25(33)32(15-19-2-3-20(28)12-23(19)29)24-5-4-21(13-22(24)26(31)34)37-11-8-18-6-9-30-10-7-18/h2-5,12-13,17-18,30H,6-11,14-16H2,1H3,(H,35,36).
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid?
3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid has a molecular weight of 515.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 70063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).