4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile

C21H14F4N4O — CID 46224841

IUPAC4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F
InChIInChI=1S/C21H14F4N4O/c22-12-5-3-11(4-6-12)20(30)16(21-28-7-1-2-8-29-21)15-13(9-26)17(23)14(10-27)18(24)19(15)25/h3-6,28-29H,1-2,7-8H2
InChIKeyDRJJKECIOLDKPJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.51
Rot. Bonds3

About 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile

4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 46224841) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
PubChem CID46224841
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F
InChIInChI=1S/C21H14F4N4O/c22-12-5-3-11(4-6-12)20(30)16(21-28-7-1-2-8-29-21)15-13(9-26)17(23)14(10-27)18(24)19(15)25/h3-6,28-29H,1-2,7-8H2
InChIKeyDRJJKECIOLDKPJ-UHFFFAOYSA-N
XLogP3.51
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile (CID 46224841) is 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F.
What is the InChIKey of 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The InChIKey is DRJJKECIOLDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-12-5-3-11(4-6-12)20(30)16(21-28-7-1-2-8-29-21)15-13(9-26)17(23)14(10-27)18(24)19(15)25/h3-6,28-29H,1-2,7-8H2.
What are the key properties of 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 414.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 46224841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).