1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C15H20BrFN2O — CID 71979107

IUPAC1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C15H20BrFN2O/c1-2-15(20)19-5-3-4-18(6-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,2-7,11H2,1H3
InChIKeyIRTPSLSBVROWNK-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.03
Rot. Bonds3

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

1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71979107) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID71979107
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C15H20BrFN2O/c1-2-15(20)19-5-3-4-18(6-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,2-7,11H2,1H3
InChIKeyIRTPSLSBVROWNK-UHFFFAOYSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 71979107) is 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is IRTPSLSBVROWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-2-15(20)19-5-3-4-18(6-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,2-7,11H2,1H3.
What are the key properties of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 343.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71979107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).