3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol

C17H14FN3O — CID 57339807

IUPAC3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol
SMILESOCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1
InChIInChI=1S/C17H14FN3O/c18-13-4-1-5-14(10-13)21-17-15-9-12(3-2-8-22)6-7-16(15)19-11-20-17/h1-7,9-11,22H,8H2,(H,19,20,21)
InChIKeyIDHRRIVXMOYZOP-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.52
Rot. Bonds4

About 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol

3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol (PubChem CID 57339807) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol
PubChem CID57339807
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol
SMILESOCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1
InChIInChI=1S/C17H14FN3O/c18-13-4-1-5-14(10-13)21-17-15-9-12(3-2-8-22)6-7-16(15)19-11-20-17/h1-7,9-11,22H,8H2,(H,19,20,21)
InChIKeyIDHRRIVXMOYZOP-UHFFFAOYSA-N
XLogP3.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol?
The IUPAC name of 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol (CID 57339807) is 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol.
What is the SMILES notation for 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol?
The canonical SMILES for 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol is OCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol?
The InChIKey is IDHRRIVXMOYZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c18-13-4-1-5-14(10-13)21-17-15-9-12(3-2-8-22)6-7-16(15)19-11-20-17/h1-7,9-11,22H,8H2,(H,19,20,21).
What are the key properties of 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol?
3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol has a molecular weight of 295.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol is sourced from PubChem (CID 57339807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).