ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate

C13H14FNO4 — CID 110479329

IUPACethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate
SMILESCCOC(=O)NC1CCOc2c(F)cccc2C1=O
InChIInChI=1S/C13H14FNO4/c1-2-18-13(17)15-10-6-7-19-12-8(11(10)16)4-3-5-9(12)14/h3-5,10H,2,6-7H2,1H3,(H,15,17)
InChIKeyIXFDOUYXXXWRRM-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.91
Rot. Bonds2

About ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate

ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate (PubChem CID 110479329) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate
PubChem CID110479329
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate
SMILESCCOC(=O)NC1CCOc2c(F)cccc2C1=O
InChIInChI=1S/C13H14FNO4/c1-2-18-13(17)15-10-6-7-19-12-8(11(10)16)4-3-5-9(12)14/h3-5,10H,2,6-7H2,1H3,(H,15,17)
InChIKeyIXFDOUYXXXWRRM-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate?
The IUPAC name of ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate (CID 110479329) is ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate.
What is the SMILES notation for ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate?
The canonical SMILES for ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate is CCOC(=O)NC1CCOc2c(F)cccc2C1=O.
What is the InChIKey of ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate?
The InChIKey is IXFDOUYXXXWRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-18-13(17)15-10-6-7-19-12-8(11(10)16)4-3-5-9(12)14/h3-5,10H,2,6-7H2,1H3,(H,15,17).
What are the key properties of ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate?
ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate has a molecular weight of 267.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate is sourced from PubChem (CID 110479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).