methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate

C12H14FNO3 — CID 110477711

IUPACmethyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate
SMILESCOC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C12H14FNO3/c1-16-12(15)14-10-6-3-7-17-11-8(10)4-2-5-9(11)13/h2,4-5,10H,3,6-7H2,1H3,(H,14,15)
InChIKeyWFFQIRJUXGWQKE-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.40
Rot. Bonds1

About methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate

methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate (PubChem CID 110477711) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate
PubChem CID110477711
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate
SMILESCOC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C12H14FNO3/c1-16-12(15)14-10-6-3-7-17-11-8(10)4-2-5-9(11)13/h2,4-5,10H,3,6-7H2,1H3,(H,14,15)
InChIKeyWFFQIRJUXGWQKE-UHFFFAOYSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate?
The IUPAC name of methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate (CID 110477711) is methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate.
What is the SMILES notation for methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate?
The canonical SMILES for methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate is COC(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate?
The InChIKey is WFFQIRJUXGWQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-16-12(15)14-10-6-3-7-17-11-8(10)4-2-5-9(11)13/h2,4-5,10H,3,6-7H2,1H3,(H,14,15).
What are the key properties of methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate?
methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate has a molecular weight of 239.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate is sourced from PubChem (CID 110477711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).