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

C16H17BrF2N2S — CID 3338898

IUPAC1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)c(F)c1
InChIInChI=1S/C16H17BrF2N2S/c17-15-5-4-14(22-15)16(21-8-1-6-20-7-9-21)12-3-2-11(18)10-13(12)19/h2-5,10,16,20H,1,6-9H2
InChIKeyRCWGTQGFRLNTOO-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.17
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane (PubChem CID 3338898) has the molecular formula C16H17BrF2N2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane
PubChem CID3338898
Molecular FormulaC16H17BrF2N2S
Molecular Weight387.29 g/mol
Exact Mass386.03
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)c(F)c1
InChIInChI=1S/C16H17BrF2N2S/c17-15-5-4-14(22-15)16(21-8-1-6-20-7-9-21)12-3-2-11(18)10-13(12)19/h2-5,10,16,20H,1,6-9H2
InChIKeyRCWGTQGFRLNTOO-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.17
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)-(2,4-difluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane (CID 3338898) is 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane is Fc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)c(F)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane?
The InChIKey is RCWGTQGFRLNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2S/c17-15-5-4-14(22-15)16(21-8-1-6-20-7-9-21)12-3-2-11(18)10-13(12)19/h2-5,10,16,20H,1,6-9H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane has a molecular weight of 387.29 g/mol, XLogP of 4.17, 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)-(2,4-difluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3338898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).