4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

C21H14FN5O — CID 146653861

IUPAC4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H14FN5O/c22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h1-10H,12H2,(H2,24,25)
InChIKeyRVEPYLVPTLTJQE-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.10
Rot. Bonds3

About 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653861) has the molecular formula C21H14FN5O and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653861
Molecular FormulaC21H14FN5O
Molecular Weight371.38 g/mol
Exact Mass371.12
IUPAC Name4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H14FN5O/c22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h1-10H,12H2,(H2,24,25)
InChIKeyRVEPYLVPTLTJQE-UHFFFAOYSA-N
XLogP3.10
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653861) is 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is RVEPYLVPTLTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O/c22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h1-10H,12H2,(H2,24,25).
What are the key properties of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 371.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).