1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C19H21FN2O3 — CID 127756286

IUPAC1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NC1CCCOc2cc(F)ccc21)NC1CCCc2occc21
InChIInChI=1S/C19H21FN2O3/c20-12-6-7-13-16(4-2-9-24-18(13)11-12)22-19(23)21-15-3-1-5-17-14(15)8-10-25-17/h6-8,10-11,15-16H,1-5,9H2,(H2,21,22,23)
InChIKeyGALHSZDLTXHLRO-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.01
Rot. Bonds2

About 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 127756286) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID127756286
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NC1CCCOc2cc(F)ccc21)NC1CCCc2occc21
InChIInChI=1S/C19H21FN2O3/c20-12-6-7-13-16(4-2-9-24-18(13)11-12)22-19(23)21-15-3-1-5-17-14(15)8-10-25-17/h6-8,10-11,15-16H,1-5,9H2,(H2,21,22,23)
InChIKeyGALHSZDLTXHLRO-UHFFFAOYSA-N
XLogP4.01
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 127756286) is 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is O=C(NC1CCCOc2cc(F)ccc21)NC1CCCc2occc21.
What is the InChIKey of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is GALHSZDLTXHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-12-6-7-13-16(4-2-9-24-18(13)11-12)22-19(23)21-15-3-1-5-17-14(15)8-10-25-17/h6-8,10-11,15-16H,1-5,9H2,(H2,21,22,23).
What are the key properties of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 344.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 127756286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).