1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane

C15H22BrFN2 — CID 64871078

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2cc(Br)ccc2F)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-2-4-14-11-19(8-3-7-18-14)10-12-9-13(16)5-6-15(12)17/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3
InChIKeyKCHJBTAINPGMMV-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.55
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane

1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane (PubChem CID 64871078) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
PubChem CID64871078
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2cc(Br)ccc2F)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-2-4-14-11-19(8-3-7-18-14)10-12-9-13(16)5-6-15(12)17/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3
InChIKeyKCHJBTAINPGMMV-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
CID 64943768
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
CID 81289696
1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64834214
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64944956
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64869300
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane (CID 64871078) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(Cc2cc(Br)ccc2F)CCCN1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is KCHJBTAINPGMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-2-4-14-11-19(8-3-7-18-14)10-12-9-13(16)5-6-15(12)17/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 64871078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).