4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

C20H19F2NO4 — CID 22057794

IUPAC4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccccc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H19F2NO4/c1-11(2)18-19(24)23(10-13-14(21)7-5-8-15(13)22)17(20(25)26)12-6-3-4-9-16(12)27-18/h3-9,11,17-18H,10H2,1-2H3,(H,25,26)
InChIKeyOYAVJJUSIWNZFX-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.54
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057794) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057794
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccccc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H19F2NO4/c1-11(2)18-19(24)23(10-13-14(21)7-5-8-15(13)22)17(20(25)26)12-6-3-4-9-16(12)27-18/h3-9,11,17-18H,10H2,1-2H3,(H,25,26)
InChIKeyOYAVJJUSIWNZFX-UHFFFAOYSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057794) is 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is CC(C)C1Oc2ccccc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is OYAVJJUSIWNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-11(2)18-19(24)23(10-13-14(21)7-5-8-15(13)22)17(20(25)26)12-6-3-4-9-16(12)27-18/h3-9,11,17-18H,10H2,1-2H3,(H,25,26).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).