6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one

C23H28FN3O2 — CID 57315841

IUPAC6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESO=C1NCc2cc(C(Cc3ccc(F)cc3)CC(O)N3CCCCC3)ccc2N1
InChIInChI=1S/C23H28FN3O2/c24-20-7-4-16(5-8-20)12-18(14-22(28)27-10-2-1-3-11-27)17-6-9-21-19(13-17)15-25-23(29)26-21/h4-9,13,18,22,28H,1-3,10-12,14-15H2,(H2,25,26,29)
InChIKeyZSLCLNQLJOYLCC-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.98
Rot. Bonds6

About 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one

6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 57315841) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one
PubChem CID57315841
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESO=C1NCc2cc(C(Cc3ccc(F)cc3)CC(O)N3CCCCC3)ccc2N1
InChIInChI=1S/C23H28FN3O2/c24-20-7-4-16(5-8-20)12-18(14-22(28)27-10-2-1-3-11-27)17-6-9-21-19(13-17)15-25-23(29)26-21/h4-9,13,18,22,28H,1-3,10-12,14-15H2,(H2,25,26,29)
InChIKeyZSLCLNQLJOYLCC-UHFFFAOYSA-N
XLogP3.98
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one?
The IUPAC name of 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one (CID 57315841) is 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one is O=C1NCc2cc(C(Cc3ccc(F)cc3)CC(O)N3CCCCC3)ccc2N1.
What is the InChIKey of 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one?
The InChIKey is ZSLCLNQLJOYLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c24-20-7-4-16(5-8-20)12-18(14-22(28)27-10-2-1-3-11-27)17-6-9-21-19(13-17)15-25-23(29)26-21/h4-9,13,18,22,28H,1-3,10-12,14-15H2,(H2,25,26,29).
What are the key properties of 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one?
6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 397.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)-4-hydroxy-4-piperidin-1-ylbutan-2-yl]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 57315841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).