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

C22H16ClFN2O4 — CID 44550045

IUPAC(6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H16ClFN2O4/c23-15-6-11-19-18(12-15)22(30-21(28)26-19,14-4-2-1-3-5-14)13-29-20(27)25-17-9-7-16(24)8-10-17/h1-12H,13H2,(H,25,27)(H,26,28)
InChIKeyJZSZQUFZQQVHGY-UHFFFAOYSA-N
MW426.83 g/mol
LogP5.53
Rot. Bonds4

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

(6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (PubChem CID 44550045) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
PubChem CID44550045
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name(6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H16ClFN2O4/c23-15-6-11-19-18(12-15)22(30-21(28)26-19,14-4-2-1-3-5-14)13-29-20(27)25-17-9-7-16(24)8-10-17/h1-12H,13H2,(H,25,27)(H,26,28)
InChIKeyJZSZQUFZQQVHGY-UHFFFAOYSA-N
XLogP5.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.83
LogP ≤ 55.53
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-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (CID 44550045) is (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)OCC1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The InChIKey is JZSZQUFZQQVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c23-15-6-11-19-18(12-15)22(30-21(28)26-19,14-4-2-1-3-5-14)13-29-20(27)25-17-9-7-16(24)8-10-17/h1-12H,13H2,(H,25,27)(H,26,28).
What are the key properties of (6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
(6-chloro-2-oxo-4-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate has a molecular weight of 426.83 g/mol, XLogP of 5.53, 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-phenyl-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).