1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one

C13H18N2O2 — CID 78941118

IUPAC1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
SMILESC[C@@H](O)c1ccc(N2CCNC(=O)CC2)cc1
InChIInChI=1S/C13H18N2O2/c1-10(16)11-2-4-12(5-3-11)15-8-6-13(17)14-7-9-15/h2-5,10,16H,6-9H2,1H3,(H,14,17)/t10-/m1/s1
InChIKeyBJOMLRRZHZGFJF-SNVBAGLBSA-N
MW234.30 g/mol
LogP1.07
Rot. Bonds2

About 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one

1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one (PubChem CID 78941118) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
PubChem CID78941118
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
SMILESC[C@@H](O)c1ccc(N2CCNC(=O)CC2)cc1
InChIInChI=1S/C13H18N2O2/c1-10(16)11-2-4-12(5-3-11)15-8-6-13(17)14-7-9-15/h2-5,10,16H,6-9H2,1H3,(H,14,17)/t10-/m1/s1
InChIKeyBJOMLRRZHZGFJF-SNVBAGLBSA-N
XLogP1.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one (CID 78941118) is 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one is C[C@@H](O)c1ccc(N2CCNC(=O)CC2)cc1.
What is the InChIKey of 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one?
The InChIKey is BJOMLRRZHZGFJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)11-2-4-12(5-3-11)15-8-6-13(17)14-7-9-15/h2-5,10,16H,6-9H2,1H3,(H,14,17)/t10-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one?
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one has a molecular weight of 234.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 78941118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).