5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

C19H16F2N2O — CID 58076855

IUPAC5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESFc1cc(F)cc(C2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H16F2N2O/c20-14-8-13(9-15(21)11-14)12-4-3-6-18-17(10-12)23-19(24-18)16-5-1-2-7-22-16/h1-2,5,7-9,11-12H,3-4,6,10H2
InChIKeyGCVCRQDWHNOXAH-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.68
Rot. Bonds2

About 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (PubChem CID 58076855) has the molecular formula C19H16F2N2O and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
PubChem CID58076855
Molecular FormulaC19H16F2N2O
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESFc1cc(F)cc(C2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H16F2N2O/c20-14-8-13(9-15(21)11-14)12-4-3-6-18-17(10-12)23-19(24-18)16-5-1-2-7-22-16/h1-2,5,7-9,11-12H,3-4,6,10H2
InChIKeyGCVCRQDWHNOXAH-UHFFFAOYSA-N
XLogP4.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (CID 58076855) is 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is Fc1cc(F)cc(C2CCCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The InChIKey is GCVCRQDWHNOXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O/c20-14-8-13(9-15(21)11-14)12-4-3-6-18-17(10-12)23-19(24-18)16-5-1-2-7-22-16/h1-2,5,7-9,11-12H,3-4,6,10H2.
What are the key properties of 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole has a molecular weight of 326.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 58076855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).