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

C14H19BrN2O2 — CID 102889507

IUPAC4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccc(N2CCCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10(18)11-4-5-13(12(15)8-11)17-7-3-6-16(2)14(19)9-17/h4-5,8,10,18H,3,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyRNQIHXBLLVYXSX-JTQLQIEISA-N
MW327.22 g/mol
LogP2.17
Rot. Bonds2

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

4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889507) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889507
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccc(N2CCCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10(18)11-4-5-13(12(15)8-11)17-7-3-6-16(2)14(19)9-17/h4-5,8,10,18H,3,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyRNQIHXBLLVYXSX-JTQLQIEISA-N
XLogP2.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one (CID 102889507) is 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one is C[C@H](O)c1ccc(N2CCCN(C)C(=O)C2)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is RNQIHXBLLVYXSX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10(18)11-4-5-13(12(15)8-11)17-7-3-6-16(2)14(19)9-17/h4-5,8,10,18H,3,6-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).