2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile

C14H16FN3O — CID 63669215

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
SMILESCC(=O)N1CCCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H16FN3O/c1-11(19)17-5-2-6-18(8-7-17)14-4-3-13(15)9-12(14)10-16/h3-4,9H,2,5-8H2,1H3
InChIKeyXTYDLRQVEULCRQ-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.76
Rot. Bonds1

About 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile

2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile (PubChem CID 63669215) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
PubChem CID63669215
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
SMILESCC(=O)N1CCCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H16FN3O/c1-11(19)17-5-2-6-18(8-7-17)14-4-3-13(15)9-12(14)10-16/h3-4,9H,2,5-8H2,1H3
InChIKeyXTYDLRQVEULCRQ-UHFFFAOYSA-N
XLogP1.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile (CID 63669215) is 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile is CC(=O)N1CCCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile?
The InChIKey is XTYDLRQVEULCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-11(19)17-5-2-6-18(8-7-17)14-4-3-13(15)9-12(14)10-16/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile?
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 63669215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).