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

C19H18ClFN2O4 — CID 44549931

IUPAC(6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCC(C)C1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClFN2O4/c1-11(2)19(10-26-17(24)22-14-6-4-13(21)5-7-14)15-9-12(20)3-8-16(15)23-18(25)27-19/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGUQFSODZHDWFSC-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.14
Rot. Bonds4

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

(6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (PubChem CID 44549931) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
PubChem CID44549931
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name(6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESCC(C)C1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClFN2O4/c1-11(2)19(10-26-17(24)22-14-6-4-13(21)5-7-14)15-9-12(20)3-8-16(15)23-18(25)27-19/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGUQFSODZHDWFSC-UHFFFAOYSA-N
XLogP5.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (CID 44549931) is (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is CC(C)C1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The InChIKey is GUQFSODZHDWFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-11(2)19(10-26-17(24)22-14-6-4-13(21)5-7-14)15-9-12(20)3-8-16(15)23-18(25)27-19/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
(6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate has a molecular weight of 392.81 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-propan-2-yl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44549931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).