3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one

C24H29FN2O4+2 — CID 2356360

IUPAC3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OC[C@@H](O)C[NH+]3CC[NH+](C)CC3)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O4/c1-16-23(17-3-5-18(25)6-4-17)24(29)21-8-7-20(13-22(21)31-16)30-15-19(28)14-27-11-9-26(2)10-12-27/h3-8,13,19,28H,9-12,14-15H2,1-2H3/p+2/t19-/m0/s1
InChIKeyOIOQWRPKNVRZNC-IBGZPJMESA-P
MW428.50 g/mol
LogP0.06
Rot. Bonds6

About 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one

3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one (PubChem CID 2356360) has the molecular formula C24H29FN2O4+2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
PubChem CID2356360
Molecular FormulaC24H29FN2O4+2
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OC[C@@H](O)C[NH+]3CC[NH+](C)CC3)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O4/c1-16-23(17-3-5-18(25)6-4-17)24(29)21-8-7-20(13-22(21)31-16)30-15-19(28)14-27-11-9-26(2)10-12-27/h3-8,13,19,28H,9-12,14-15H2,1-2H3/p+2/t19-/m0/s1
InChIKeyOIOQWRPKNVRZNC-IBGZPJMESA-P
XLogP0.06
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide
CID 2345881
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one?
The IUPAC name of 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one (CID 2356360) is 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one is Cc1oc2cc(OC[C@@H](O)C[NH+]3CC[NH+](C)CC3)ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one?
The InChIKey is OIOQWRPKNVRZNC-IBGZPJMESA-P. The full InChI is InChI=1S/C24H27FN2O4/c1-16-23(17-3-5-18(25)6-4-17)24(29)21-8-7-20(13-22(21)31-16)30-15-19(28)14-27-11-9-26(2)10-12-27/h3-8,13,19,28H,9-12,14-15H2,1-2H3/p+2/t19-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one?
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one has a molecular weight of 428.50 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one is sourced from PubChem (CID 2356360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).