1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

C16H24BrFN2 — CID 64869413

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccc(F)c(Br)c2)C(C)CCN1
InChIInChI=1S/C16H24BrFN2/c1-3-4-14-11-20(12(2)7-8-19-14)10-13-5-6-16(18)15(17)9-13/h5-6,9,12,14,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyNXHFEMPXDSOEPM-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.94
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (PubChem CID 64869413) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
PubChem CID64869413
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccc(F)c(Br)c2)C(C)CCN1
InChIInChI=1S/C16H24BrFN2/c1-3-4-14-11-20(12(2)7-8-19-14)10-13-5-6-16(18)15(17)9-13/h5-6,9,12,14,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyNXHFEMPXDSOEPM-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 114934653
1-[(3-bromo-4-fluorophenyl)methyl]-5-ethyl-2-propylpiperazine
CID 64842505
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (CID 64869413) is 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is CCCC1CN(Cc2ccc(F)c(Br)c2)C(C)CCN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The InChIKey is NXHFEMPXDSOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-3-4-14-11-20(12(2)7-8-19-14)10-13-5-6-16(18)15(17)9-13/h5-6,9,12,14,19H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane has a molecular weight of 343.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is sourced from PubChem (CID 64869413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).