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

C20H18ClF2NO4 — CID 22057774

IUPAC7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H18ClF2NO4/c1-10(2)18-19(25)24(9-13-14(22)4-3-5-15(13)23)17(20(26)27)12-8-11(21)6-7-16(12)28-18/h3-8,10,17-18H,9H2,1-2H3,(H,26,27)
InChIKeyIVTPSTVDONGAOV-UHFFFAOYSA-N
MW409.82 g/mol
LogP4.19
Rot. Bonds4

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

7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057774) has the molecular formula C20H18ClF2NO4 and a molecular weight of 409.82 g/mol. Its IUPAC name is 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057774
Molecular FormulaC20H18ClF2NO4
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H18ClF2NO4/c1-10(2)18-19(25)24(9-13-14(22)4-3-5-15(13)23)17(20(26)27)12-8-11(21)6-7-16(12)28-18/h3-8,10,17-18H,9H2,1-2H3,(H,26,27)
InChIKeyIVTPSTVDONGAOV-UHFFFAOYSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 54.19
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]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057774) is 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is CC(C)C1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is IVTPSTVDONGAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO4/c1-10(2)18-19(25)24(9-13-14(22)4-3-5-15(13)23)17(20(26)27)12-8-11(21)6-7-16(12)28-18/h3-8,10,17-18H,9H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
7-chloro-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 409.82 g/mol, XLogP of 4.19, 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]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).