1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C20H22ClFN2O2 — CID 97280051

IUPAC1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C20H22ClFN2O2/c21-18-7-4-8-19(22)17(18)11-20(26)24-10-9-23(13-16(25)14-24)12-15-5-2-1-3-6-15/h1-8,16,25H,9-14H2/t16-/m1/s1
InChIKeyHTMXHKKQHCSWOM-MRXNPFEDSA-N
MW376.86 g/mol
LogP2.73
Rot. Bonds4

About 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 97280051) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID97280051
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C20H22ClFN2O2/c21-18-7-4-8-19(22)17(18)11-20(26)24-10-9-23(13-16(25)14-24)12-15-5-2-1-3-6-15/h1-8,16,25H,9-14H2/t16-/m1/s1
InChIKeyHTMXHKKQHCSWOM-MRXNPFEDSA-N
XLogP2.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 97280051) is 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccccc2)C[C@@H](O)C1.
What is the InChIKey of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is HTMXHKKQHCSWOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-18-7-4-8-19(22)17(18)11-20(26)24-10-9-23(13-16(25)14-24)12-15-5-2-1-3-6-15/h1-8,16,25H,9-14H2/t16-/m1/s1.
What are the key properties of 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 376.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 97280051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).