3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one

C30H29FN2O5 — CID 69296855

IUPAC3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O
InChIInChI=1S/C30H29FN2O5/c1-19-16-33(20(2)15-32(19)17-21-8-10-23(31)11-9-21)27(35)18-37-30-28(36)25-13-12-24(34)14-26(25)38-29(30)22-6-4-3-5-7-22/h3-14,19-20,34H,15-18H2,1-2H3/t19-,20+/m0/s1
InChIKeySFAOYHGGTKOMKJ-VQTJNVASSA-N
MW516.57 g/mol
LogP4.80
Rot. Bonds6

About 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one

3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one (PubChem CID 69296855) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
PubChem CID69296855
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O
InChIInChI=1S/C30H29FN2O5/c1-19-16-33(20(2)15-32(19)17-21-8-10-23(31)11-9-21)27(35)18-37-30-28(36)25-13-12-24(34)14-26(25)38-29(30)22-6-4-3-5-7-22/h3-14,19-20,34H,15-18H2,1-2H3/t19-,20+/m0/s1
InChIKeySFAOYHGGTKOMKJ-VQTJNVASSA-N
XLogP4.80
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 69299085
6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 22265010
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
CID 22264820
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one
CID 87771368
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
CID 22263790
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
CID 22263771

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one (CID 69296855) is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O.
What is the InChIKey of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The InChIKey is SFAOYHGGTKOMKJ-VQTJNVASSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-19-16-33(20(2)15-32(19)17-21-8-10-23(31)11-9-21)27(35)18-37-30-28(36)25-13-12-24(34)14-26(25)38-29(30)22-6-4-3-5-7-22/h3-14,19-20,34H,15-18H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one has a molecular weight of 516.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 69296855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).