(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate

C17H14ClFN2O4 — CID 44549929

IUPAC(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClFN2O4/c1-17(9-24-15(22)20-12-5-3-11(19)4-6-12)13-8-10(18)2-7-14(13)21-16(23)25-17/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyARQXNSIYPYSEPY-UHFFFAOYSA-N
MW364.76 g/mol
LogP4.51
Rot. Bonds3

About (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate

(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (PubChem CID 44549929) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
PubChem CID44549929
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClFN2O4/c1-17(9-24-15(22)20-12-5-3-11(19)4-6-12)13-8-10(18)2-7-14(13)21-16(23)25-17/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyARQXNSIYPYSEPY-UHFFFAOYSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (CID 44549929) is (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is CC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The InChIKey is ARQXNSIYPYSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c1-17(9-24-15(22)20-12-5-3-11(19)4-6-12)13-8-10(18)2-7-14(13)21-16(23)25-17/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate has a molecular weight of 364.76 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).