1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H20FN5O2 — CID 75446547

IUPAC1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C16H20FN5O2/c1-11(8-22-10-18-9-19-22)20-16(23)21-14-3-2-6-24-15-7-12(17)4-5-13(14)15/h4-5,7,9-11,14H,2-3,6,8H2,1H3,(H2,20,21,23)
InChIKeyYEMPTEUSOMFJAA-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.02
Rot. Bonds4

About 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 75446547) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID75446547
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C16H20FN5O2/c1-11(8-22-10-18-9-19-22)20-16(23)21-14-3-2-6-24-15-7-12(17)4-5-13(14)15/h4-5,7,9-11,14H,2-3,6,8H2,1H3,(H2,20,21,23)
InChIKeyYEMPTEUSOMFJAA-UHFFFAOYSA-N
XLogP2.02
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97088082
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94156417
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 94156418
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524278
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524279
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 124615370
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 75446547) is 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CC(Cn1cncn1)NC(=O)NC1CCCOc2cc(F)ccc21.
What is the InChIKey of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is YEMPTEUSOMFJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-11(8-22-10-18-9-19-22)20-16(23)21-14-3-2-6-24-15-7-12(17)4-5-13(14)15/h4-5,7,9-11,14H,2-3,6,8H2,1H3,(H2,20,21,23).
What are the key properties of 1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 333.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 75446547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).