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

C18H16ClFN2O4 — CID 44549930

IUPAC(6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClFN2O4/c1-2-18(10-25-16(23)21-13-6-4-12(20)5-7-13)14-9-11(19)3-8-15(14)22-17(24)26-18/h3-9H,2,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyWNPJVICRCZZELS-UHFFFAOYSA-N
MW378.79 g/mol
LogP4.90
Rot. Bonds4

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

(6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (PubChem CID 44549930) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name(6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
PubChem CID44549930
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name(6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClFN2O4/c1-2-18(10-25-16(23)21-13-6-4-12(20)5-7-13)14-9-11(19)3-8-15(14)22-17(24)26-18/h3-9H,2,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyWNPJVICRCZZELS-UHFFFAOYSA-N
XLogP4.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (CID 44549930) is (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is CCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The InChIKey is WNPJVICRCZZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-2-18(10-25-16(23)21-13-6-4-12(20)5-7-13)14-9-11(19)3-8-15(14)22-17(24)26-18/h3-9H,2,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
(6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate has a molecular weight of 378.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-ethyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44549930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).