3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile

C20H19FN4O — CID 163653112

IUPAC3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile
SMILESC=N/C(=C\C=C/C)Cc1nc2c(o1)CCN(c1cc(F)cc(C#N)c1)C2
InChIInChI=1S/C20H19FN4O/c1-3-4-5-16(23-2)11-20-24-18-13-25(7-6-19(18)26-20)17-9-14(12-22)8-15(21)10-17/h3-5,8-10H,2,6-7,11,13H2,1H3/b4-3-,16-5-
InChIKeyINXHSDBMGHIODW-XROQITJPSA-N
MW350.40 g/mol
LogP3.95
Rot. Bonds5

About 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile

3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile (PubChem CID 163653112) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile
PubChem CID163653112
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile
SMILESC=N/C(=C\C=C/C)Cc1nc2c(o1)CCN(c1cc(F)cc(C#N)c1)C2
InChIInChI=1S/C20H19FN4O/c1-3-4-5-16(23-2)11-20-24-18-13-25(7-6-19(18)26-20)17-9-14(12-22)8-15(21)10-17/h3-5,8-10H,2,6-7,11,13H2,1H3/b4-3-,16-5-
InChIKeyINXHSDBMGHIODW-XROQITJPSA-N
XLogP3.95
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile (CID 163653112) is 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile is C=N/C(=C\C=C/C)Cc1nc2c(o1)CCN(c1cc(F)cc(C#N)c1)C2.
What is the InChIKey of 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile?
The InChIKey is INXHSDBMGHIODW-XROQITJPSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-3-4-5-16(23-2)11-20-24-18-13-25(7-6-19(18)26-20)17-9-14(12-22)8-15(21)10-17/h3-5,8-10H,2,6-7,11,13H2,1H3/b4-3-,16-5-.
What are the key properties of 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile?
3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile has a molecular weight of 350.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 163653112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).