1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one

C14H18BrFN2O — CID 116565615

IUPAC1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
SMILESO=C(Cc1cccc(F)c1Br)CN1CCCNCC1
InChIInChI=1S/C14H18BrFN2O/c15-14-11(3-1-4-13(14)16)9-12(19)10-18-7-2-5-17-6-8-18/h1,3-4,17H,2,5-10H2
InChIKeyCYHQQSQSJUXWIF-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one

1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one (PubChem CID 116565615) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
PubChem CID116565615
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
SMILESO=C(Cc1cccc(F)c1Br)CN1CCCNCC1
InChIInChI=1S/C14H18BrFN2O/c15-14-11(3-1-4-13(14)16)9-12(19)10-18-7-2-5-17-6-8-18/h1,3-4,17H,2,5-10H2
InChIKeyCYHQQSQSJUXWIF-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
CID 116565633
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
CID 116659615
1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
CID 103457735
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide
CID 116813264
1-(5-bromo-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 82263442
1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
CID 116565556
N-[2-(2-fluorophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 28505813
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one (CID 116565615) is 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one is O=C(Cc1cccc(F)c1Br)CN1CCCNCC1.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one?
The InChIKey is CYHQQSQSJUXWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-14-11(3-1-4-13(14)16)9-12(19)10-18-7-2-5-17-6-8-18/h1,3-4,17H,2,5-10H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one?
1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one has a molecular weight of 329.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one is sourced from PubChem (CID 116565615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).