2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone

C15H20ClFN2O — CID 103039481

IUPAC2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone
SMILESCN1CCCN(C)C(C(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-18-6-3-7-19(2)14(10-18)15(20)9-11-4-5-13(17)12(16)8-11/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyAZYSDMKFONBXMT-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone

2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone (PubChem CID 103039481) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone
PubChem CID103039481
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone
SMILESCN1CCCN(C)C(C(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-18-6-3-7-19(2)14(10-18)15(20)9-11-4-5-13(17)12(16)8-11/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyAZYSDMKFONBXMT-UHFFFAOYSA-N
XLogP2.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone (CID 103039481) is 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone is CN1CCCN(C)C(C(=O)Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone?
The InChIKey is AZYSDMKFONBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-18-6-3-7-19(2)14(10-18)15(20)9-11-4-5-13(17)12(16)8-11/h4-5,8,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone?
2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone has a molecular weight of 298.79 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone is sourced from PubChem (CID 103039481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).