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

C19H16ClFN2O4 — CID 44550044

IUPAC(6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(C2CC2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClFN2O4/c20-12-3-8-16-15(9-12)19(11-1-2-11,27-18(25)23-16)10-26-17(24)22-14-6-4-13(21)5-7-14/h3-9,11H,1-2,10H2,(H,22,24)(H,23,25)
InChIKeyRRABGJAXSNNCQT-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.90
Rot. Bonds4

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

(6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (PubChem CID 44550044) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name(6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
PubChem CID44550044
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name(6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(C2CC2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClFN2O4/c20-12-3-8-16-15(9-12)19(11-1-2-11,27-18(25)23-16)10-26-17(24)22-14-6-4-13(21)5-7-14/h3-9,11H,1-2,10H2,(H,22,24)(H,23,25)
InChIKeyRRABGJAXSNNCQT-UHFFFAOYSA-N
XLogP4.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
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-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate (CID 44550044) is (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)OCC1(C2CC2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
The InChIKey is RRABGJAXSNNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c20-12-3-8-16-15(9-12)19(11-1-2-11,27-18(25)23-16)10-26-17(24)22-14-6-4-13(21)5-7-14/h3-9,11H,1-2,10H2,(H,22,24)(H,23,25).
What are the key properties of (6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate?
(6-chloro-4-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate has a molecular weight of 390.80 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-cyclopropyl-2-oxo-1H-3,1-benzoxazin-4-yl)methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44550044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).