2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile

C16H14FN3OS — CID 2349353

IUPAC2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2
InChIInChI=1S/C16H14FN3OS/c17-11-5-7-12(8-6-11)20-15(21)13(10-18)14-4-2-1-3-9-19(14)16(20)22/h5-8H,1-4,9H2
InChIKeyUCLFKFNZAXOUBC-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.11
Rot. Bonds1

About 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile

2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile (PubChem CID 2349353) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
PubChem CID2349353
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2
InChIInChI=1S/C16H14FN3OS/c17-11-5-7-12(8-6-11)20-15(21)13(10-18)14-4-2-1-3-9-19(14)16(20)22/h5-8H,1-4,9H2
InChIKeyUCLFKFNZAXOUBC-UHFFFAOYSA-N
XLogP3.11
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile (CID 2349353) is 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile is N#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2.
What is the InChIKey of 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The InChIKey is UCLFKFNZAXOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-11-5-7-12(8-6-11)20-15(21)13(10-18)14-4-2-1-3-9-19(14)16(20)22/h5-8H,1-4,9H2.
What are the key properties of 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile has a molecular weight of 315.37 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-oxo-1-sulfanylidene-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile is sourced from PubChem (CID 2349353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).