1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C14H18ClFN2O2 — CID 72940745

IUPAC1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC(O)C1
InChIInChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-12(20)9-18)7-11-2-3-13(15)14(16)6-11/h2-3,6,12,20H,4-5,7-9H2,1H3
InChIKeyJWJCSLORHUAORV-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.50
Rot. Bonds2

About 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 72940745) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID72940745
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC(O)C1
InChIInChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-12(20)9-18)7-11-2-3-13(15)14(16)6-11/h2-3,6,12,20H,4-5,7-9H2,1H3
InChIKeyJWJCSLORHUAORV-UHFFFAOYSA-N
XLogP1.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 72940745) is 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC(O)C1.
What is the InChIKey of 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is JWJCSLORHUAORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-12(20)9-18)7-11-2-3-13(15)14(16)6-11/h2-3,6,12,20H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 300.76 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72940745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).