methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate

C17H15ClFNO3 — CID 171788011

IUPACmethyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2
InChIInChI=1S/C17H15ClFNO3/c1-22-17(21)14-15(19)12(18)9-13-16(14)20(7-8-23-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyLQWPRPMAIHCLQK-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate

methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 171788011) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate
PubChem CID171788011
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Namemethyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2
InChIInChI=1S/C17H15ClFNO3/c1-22-17(21)14-15(19)12(18)9-13-16(14)20(7-8-23-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyLQWPRPMAIHCLQK-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 171788011) is methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate is COC(=O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2.
What is the InChIKey of methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The InChIKey is LQWPRPMAIHCLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-22-17(21)14-15(19)12(18)9-13-16(14)20(7-8-23-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 335.76 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 171788011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).