4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline

C26H24FN4O2+ — CID 4523891

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
SMILESFc1ccccc1-c1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1
InChIInChI=1S/C26H23FN4O2/c27-21-7-3-1-5-19(21)25-28-22-8-4-2-6-20(22)26(29-25)31-13-11-30(12-14-31)16-18-9-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1
InChIKeyKDAQOSQWGFUEQZ-UHFFFAOYSA-O
MW443.50 g/mol
LogP3.07
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline (PubChem CID 4523891) has the molecular formula C26H24FN4O2+ and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
PubChem CID4523891
Molecular FormulaC26H24FN4O2+
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
SMILESFc1ccccc1-c1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1
InChIInChI=1S/C26H23FN4O2/c27-21-7-3-1-5-19(21)25-28-22-8-4-2-6-20(22)26(29-25)31-13-11-30(12-14-31)16-18-9-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1
InChIKeyKDAQOSQWGFUEQZ-UHFFFAOYSA-O
XLogP3.07
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine
CID 3445486
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
CID 4750097
8-[2-(2-fluorophenyl)quinazolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 4523890
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
CID 46087739
(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile
CID 6985102
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
1-[2-(2-fluorophenyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 4523705

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline (CID 4523891) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline is Fc1ccccc1-c1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline?
The InChIKey is KDAQOSQWGFUEQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23FN4O2/c27-21-7-3-1-5-19(21)25-28-22-8-4-2-6-20(22)26(29-25)31-13-11-30(12-14-31)16-18-9-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline has a molecular weight of 443.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline is sourced from PubChem (CID 4523891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).