3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone

C26H24FN5O2 — CID 20924835

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCc2ccccc2C1
InChIInChI=1S/C26H24FN5O2/c27-21-9-7-18(8-10-21)23-22-24(28-16-29-25(22)34-30-23)31-12-3-6-20(15-31)26(33)32-13-11-17-4-1-2-5-19(17)14-32/h1-2,4-5,7-10,16,20H,3,6,11-15H2
InChIKeySFHBYGQELFGFMJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.23
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 20924835) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
PubChem CID20924835
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCc2ccccc2C1
InChIInChI=1S/C26H24FN5O2/c27-21-9-7-18(8-10-21)23-22-24(28-16-29-25(22)34-30-23)31-12-3-6-20(15-31)26(33)32-13-11-17-4-1-2-5-19(17)14-32/h1-2,4-5,7-10,16,20H,3,6,11-15H2
InChIKeySFHBYGQELFGFMJ-UHFFFAOYSA-N
XLogP4.23
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone (CID 20924835) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone is O=C(C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is SFHBYGQELFGFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c27-21-9-7-18(8-10-21)23-22-24(28-16-29-25(22)34-30-23)31-12-3-6-20(15-31)26(33)32-13-11-17-4-1-2-5-19(17)14-32/h1-2,4-5,7-10,16,20H,3,6,11-15H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 457.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 20924835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).