4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one

C13H17BrN2O2 — CID 79005325

IUPAC4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@@H](O)c1ccc(N2CCCNC(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyYFQBXCMKYOAUCM-SECBINFHSA-N
MW313.19 g/mol
LogP1.83
Rot. Bonds2

About 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one

4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (PubChem CID 79005325) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
PubChem CID79005325
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@@H](O)c1ccc(N2CCCNC(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyYFQBXCMKYOAUCM-SECBINFHSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (CID 79005325) is 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is C[C@@H](O)c1ccc(N2CCCNC(=O)C2)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is YFQBXCMKYOAUCM-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 313.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 79005325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).