[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid

C17H14ClFN2O4 — CID 68717758

IUPAC[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(F)c(C2(C)OC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H14ClFN2O4/c1-17(11-8-10(4-5-13(11)19)21(2)16(23)24)12-7-9(18)3-6-14(12)20-15(22)25-17/h3-8H,1-2H3,(H,20,22)(H,23,24)
InChIKeyBAGWDDNCUNNAQM-UHFFFAOYSA-N
MW364.76 g/mol
LogP4.42
Rot. Bonds2

About [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid

[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid (PubChem CID 68717758) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid
PubChem CID68717758
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(F)c(C2(C)OC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H14ClFN2O4/c1-17(11-8-10(4-5-13(11)19)21(2)16(23)24)12-7-9(18)3-6-14(12)20-15(22)25-17/h3-8H,1-2H3,(H,20,22)(H,23,24)
InChIKeyBAGWDDNCUNNAQM-UHFFFAOYSA-N
XLogP4.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid?
The IUPAC name of [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid (CID 68717758) is [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid.
What is the SMILES notation for [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid?
The canonical SMILES for [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(F)c(C2(C)OC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid?
The InChIKey is BAGWDDNCUNNAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c1-17(11-8-10(4-5-13(11)19)21(2)16(23)24)12-7-9(18)3-6-14(12)20-15(22)25-17/h3-8H,1-2H3,(H,20,22)(H,23,24).
What are the key properties of [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid?
[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid has a molecular weight of 364.76 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid is sourced from PubChem (CID 68717758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).