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

C15H22BrFN2 — CID 79711387

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2cc(F)cc(Br)c2)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-11(2)15-10-19(5-3-4-18-15)9-12-6-13(16)8-14(17)7-12/h6-8,11,15,18H,3-5,9-10H2,1-2H3
InChIKeyXLRKOXMGADPVBY-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.41
Rot. Bonds3

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

1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 79711387) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID79711387
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2cc(F)cc(Br)c2)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-11(2)15-10-19(5-3-4-18-15)9-12-6-13(16)8-14(17)7-12/h6-8,11,15,18H,3-5,9-10H2,1-2H3
InChIKeyXLRKOXMGADPVBY-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 79711387) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(Cc2cc(F)cc(Br)c2)CCCN1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is XLRKOXMGADPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-11(2)15-10-19(5-3-4-18-15)9-12-6-13(16)8-14(17)7-12/h6-8,11,15,18H,3-5,9-10H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 79711387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).