1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one

C15H17BrN2O2 — CID 56821257

IUPAC1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CCN1
InChIInChI=1S/C15H17BrN2O2/c16-12-3-1-11(2-4-12)15(6-7-15)14(20)18-9-5-13(19)17-8-10-18/h1-4H,5-10H2,(H,17,19)
InChIKeyUAKSGXYHHRKEHH-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.83
Rot. Bonds2

About 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one

1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one (PubChem CID 56821257) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
PubChem CID56821257
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CCN1
InChIInChI=1S/C15H17BrN2O2/c16-12-3-1-11(2-4-12)15(6-7-15)14(20)18-9-5-13(19)17-8-10-18/h1-4H,5-10H2,(H,17,19)
InChIKeyUAKSGXYHHRKEHH-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one (CID 56821257) is 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CCN1.
What is the InChIKey of 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The InChIKey is UAKSGXYHHRKEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-12-3-1-11(2-4-12)15(6-7-15)14(20)18-9-5-13(19)17-8-10-18/h1-4H,5-10H2,(H,17,19).
What are the key properties of 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one has a molecular weight of 337.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).