7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

C18H13Cl2F2NO4 — CID 22057813

IUPAC7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC1Oc2c(Cl)cc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C18H13Cl2F2NO4/c1-8-17(24)23(7-11-13(21)3-2-4-14(11)22)15(18(25)26)10-5-9(19)6-12(20)16(10)27-8/h2-6,8,15H,7H2,1H3,(H,25,26)
InChIKeyJPRHHBRTUICOPP-UHFFFAOYSA-N
MW416.21 g/mol
LogP4.21
Rot. Bonds3

About 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057813) has the molecular formula C18H13Cl2F2NO4 and a molecular weight of 416.21 g/mol. Its IUPAC name is 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057813
Molecular FormulaC18H13Cl2F2NO4
Molecular Weight416.21 g/mol
Exact Mass415.02
IUPAC Name7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC1Oc2c(Cl)cc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C18H13Cl2F2NO4/c1-8-17(24)23(7-11-13(21)3-2-4-14(11)22)15(18(25)26)10-5-9(19)6-12(20)16(10)27-8/h2-6,8,15H,7H2,1H3,(H,25,26)
InChIKeyJPRHHBRTUICOPP-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057794
7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide
CID 69489212
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
2-(2-chloro-6-fluorophenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105349147
7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
CID 69488885
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 14517235
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
3-acetyl-1-benzyl-2-(2,4-dichlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10134094
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 83907940
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901

Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057813) is 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is CC1Oc2c(Cl)cc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is JPRHHBRTUICOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2NO4/c1-8-17(24)23(7-11-13(21)3-2-4-14(11)22)15(18(25)26)10-5-9(19)6-12(20)16(10)27-8/h2-6,8,15H,7H2,1H3,(H,25,26).
What are the key properties of 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 416.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).