7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

C19H16ClF2NO4 — CID 22057789

IUPAC7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C19H16ClF2NO4/c1-2-15-18(24)23(9-12-13(21)4-3-5-14(12)22)17(19(25)26)11-8-10(20)6-7-16(11)27-15/h3-8,15,17H,2,9H2,1H3,(H,25,26)
InChIKeyOYYFAAQGZGZYHL-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.94
Rot. Bonds4

About 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057789) has the molecular formula C19H16ClF2NO4 and a molecular weight of 395.79 g/mol. Its IUPAC name is 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057789
Molecular FormulaC19H16ClF2NO4
Molecular Weight395.79 g/mol
Exact Mass395.07
IUPAC Name7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C19H16ClF2NO4/c1-2-15-18(24)23(9-12-13(21)4-3-5-14(12)22)17(19(25)26)11-8-10(20)6-7-16(11)27-15/h3-8,15,17H,2,9H2,1H3,(H,25,26)
InChIKeyOYYFAAQGZGZYHL-UHFFFAOYSA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057789) is 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is CCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is OYYFAAQGZGZYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO4/c1-2-15-18(24)23(9-12-13(21)4-3-5-14(12)22)17(19(25)26)11-8-10(20)6-7-16(11)27-15/h3-8,15,17H,2,9H2,1H3,(H,25,26).
What are the key properties of 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 395.79 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).