(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one

C17H17FN2O2 — CID 143244807

IUPAC(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one
SMILESC/C=C1/CC(=O)NC(c2ccccc2OC)=N/C1=C/C=C/F
InChIInChI=1S/C17H17FN2O2/c1-3-12-11-16(21)20-17(19-14(12)8-6-10-18)13-7-4-5-9-15(13)22-2/h3-10H,11H2,1-2H3,(H,19,20,21)/b10-6+,12-3-,14-8+
InChIKeyGOFQURJITWHJGH-HLVJFFBFSA-N
MW300.33 g/mol
LogP3.28
Rot. Bonds3

About (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one

(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one (PubChem CID 143244807) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one.

Molecular Properties

Compound Name(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one
PubChem CID143244807
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one
SMILESC/C=C1/CC(=O)NC(c2ccccc2OC)=N/C1=C/C=C/F
InChIInChI=1S/C17H17FN2O2/c1-3-12-11-16(21)20-17(19-14(12)8-6-10-18)13-7-4-5-9-15(13)22-2/h3-10H,11H2,1-2H3,(H,19,20,21)/b10-6+,12-3-,14-8+
InChIKeyGOFQURJITWHJGH-HLVJFFBFSA-N
XLogP3.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one?
The IUPAC name of (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one (CID 143244807) is (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one.
What is the SMILES notation for (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one?
The canonical SMILES for (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one is C/C=C1/CC(=O)NC(c2ccccc2OC)=N/C1=C/C=C/F.
What is the InChIKey of (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one?
The InChIKey is GOFQURJITWHJGH-HLVJFFBFSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-3-12-11-16(21)20-17(19-14(12)8-6-10-18)13-7-4-5-9-15(13)22-2/h3-10H,11H2,1-2H3,(H,19,20,21)/b10-6+,12-3-,14-8+.
What are the key properties of (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one?
(4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one has a molecular weight of 300.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-5-ethylidene-4-[(E)-3-fluoroprop-2-enylidene]-2-(2-methoxyphenyl)-1H-1,3-diazepin-7-one is sourced from PubChem (CID 143244807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).