1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one

C14H19BrN2O2 — CID 24761260

IUPAC1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Br)cc2)CCN1CCO
InChIInChI=1S/C14H19BrN2O2/c15-13-3-1-12(2-4-13)11-16-6-5-14(19)17(8-7-16)9-10-18/h1-4,18H,5-11H2
InChIKeyOTLYMTAKNKDJQR-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.48
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one

1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one (PubChem CID 24761260) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one
PubChem CID24761260
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Br)cc2)CCN1CCO
InChIInChI=1S/C14H19BrN2O2/c15-13-3-1-12(2-4-13)11-16-6-5-14(19)17(8-7-16)9-10-18/h1-4,18H,5-11H2
InChIKeyOTLYMTAKNKDJQR-UHFFFAOYSA-N
XLogP1.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one (CID 24761260) is 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(Br)cc2)CCN1CCO.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one?
The InChIKey is OTLYMTAKNKDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-13-3-1-12(2-4-13)11-16-6-5-14(19)17(8-7-16)9-10-18/h1-4,18H,5-11H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one?
1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one has a molecular weight of 327.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(2-hydroxyethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).