3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile

C19H15FN4O — CID 58077103

IUPAC3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C19H15FN4O/c20-15-7-12(10-21)6-14(8-15)13-2-1-3-18-17(9-13)24-19(25-18)16-4-5-22-11-23-16/h4-8,11,13H,1-3,9H2
InChIKeyGOIUMHGPZIFNMJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.80
Rot. Bonds2

About 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile

3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile (PubChem CID 58077103) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile
PubChem CID58077103
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C19H15FN4O/c20-15-7-12(10-21)6-14(8-15)13-2-1-3-18-17(9-13)24-19(25-18)16-4-5-22-11-23-16/h4-8,11,13H,1-3,9H2
InChIKeyGOIUMHGPZIFNMJ-UHFFFAOYSA-N
XLogP3.80
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile (CID 58077103) is 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile is N#Cc1cc(F)cc(C2CCCc3oc(-c4ccncn4)nc3C2)c1.
What is the InChIKey of 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile?
The InChIKey is GOIUMHGPZIFNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c20-15-7-12(10-21)6-14(8-15)13-2-1-3-18-17(9-13)24-19(25-18)16-4-5-22-11-23-16/h4-8,11,13H,1-3,9H2.
What are the key properties of 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile?
3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile is sourced from PubChem (CID 58077103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).