6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one

C30H29FN2O4 — CID 69299085

IUPAC6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
SMILESC[C@@H]1CN(C(=O)COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H29FN2O4/c1-20-17-33(21(2)16-32(20)18-22-8-10-24(31)11-9-22)30(35)19-36-25-12-13-28-26(14-25)27(34)15-29(37-28)23-6-4-3-5-7-23/h3-15,20-21H,16-19H2,1-2H3/t20-,21+/m1/s1
InChIKeyALRKCHXCSVQHOJ-RTWAWAEBSA-N
MW500.57 g/mol
LogP5.10
Rot. Bonds6

About 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one

6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one (PubChem CID 69299085) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
PubChem CID69299085
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
SMILESC[C@@H]1CN(C(=O)COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H29FN2O4/c1-20-17-33(21(2)16-32(20)18-22-8-10-24(31)11-9-22)30(35)19-36-25-12-13-28-26(14-25)27(34)15-29(37-28)23-6-4-3-5-7-23/h3-15,20-21H,16-19H2,1-2H3/t20-,21+/m1/s1
InChIKeyALRKCHXCSVQHOJ-RTWAWAEBSA-N
XLogP5.10
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one with MolForge

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Related Compounds

6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 22265010
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one
CID 87771368
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299224
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
CID 69296855
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one (CID 69299085) is 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one is C[C@@H]1CN(C(=O)COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one?
The InChIKey is ALRKCHXCSVQHOJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-20-17-33(21(2)16-32(20)18-22-8-10-24(31)11-9-22)30(35)19-36-25-12-13-28-26(14-25)27(34)15-29(37-28)23-6-4-3-5-7-23/h3-15,20-21H,16-19H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one?
6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one has a molecular weight of 500.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 69299085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).