1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane

C16H18BrFN2S — CID 3742583

IUPAC1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccccc1C(c1ccc(Br)s1)N1CCCNCC1
InChIInChI=1S/C16H18BrFN2S/c17-15-7-6-14(21-15)16(12-4-1-2-5-13(12)18)20-10-3-8-19-9-11-20/h1-2,4-7,16,19H,3,8-11H2
InChIKeyXIXFJXZIOWCZOM-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.03
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane

1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 3742583) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane
PubChem CID3742583
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC Name1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccccc1C(c1ccc(Br)s1)N1CCCNCC1
InChIInChI=1S/C16H18BrFN2S/c17-15-7-6-14(21-15)16(12-4-1-2-5-13(12)18)20-10-3-8-19-9-11-20/h1-2,4-7,16,19H,3,8-11H2
InChIKeyXIXFJXZIOWCZOM-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane (CID 3742583) is 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane is Fc1ccccc1C(c1ccc(Br)s1)N1CCCNCC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is XIXFJXZIOWCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c17-15-7-6-14(21-15)16(12-4-1-2-5-13(12)18)20-10-3-8-19-9-11-20/h1-2,4-7,16,19H,3,8-11H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 369.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3742583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).