3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride

C22H25ClFN3O5 — CID 70436834

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride
SMILESCl.O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccc(O)cc3c2=O)CC1
InChIInChI=1S/C22H22FN3O4.ClH.H2O/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-13-17(27)5-6-19(18)24-22(26)30;;/h1-6,13,15,27H,7-12H2,(H,24,30);1H;1H2
InChIKeyPADYTHCGPZGGDP-UHFFFAOYSA-N
MW465.91 g/mol
LogP1.73
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride (PubChem CID 70436834) has the molecular formula C22H25ClFN3O5 and a molecular weight of 465.91 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride
PubChem CID70436834
Molecular FormulaC22H25ClFN3O5
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride
SMILESCl.O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccc(O)cc3c2=O)CC1
InChIInChI=1S/C22H22FN3O4.ClH.H2O/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-13-17(27)5-6-19(18)24-22(26)30;;/h1-6,13,15,27H,7-12H2,(H,24,30);1H;1H2
InChIKeyPADYTHCGPZGGDP-UHFFFAOYSA-N
XLogP1.73
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride (CID 70436834) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride is Cl.O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccc(O)cc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride?
The InChIKey is PADYTHCGPZGGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4.ClH.H2O/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-13-17(27)5-6-19(18)24-22(26)30;;/h1-6,13,15,27H,7-12H2,(H,24,30);1H;1H2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride has a molecular weight of 465.91 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride is sourced from PubChem (CID 70436834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).