(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione

C22H20F2N4O6 — CID 158274853

IUPAC(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)[C@](O)(Cc2cccc(O)c2F)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12
InChIInChI=1S/C22H20F2N4O6/c1-26-15(8-12-10-25-14-7-6-13(23)19(17(12)14)28(33)34)20(30)27(2)22(32,21(26)31)9-11-4-3-5-16(29)18(11)24/h3-7,10,15,25,29,32H,8-9H2,1-2H3/t15-,22+/m0/s1
InChIKeyIXCBOCSRIOCEEQ-OYHNWAKOSA-N
MW474.42 g/mol
LogP1.83
Rot. Bonds5

About (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione

(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione (PubChem CID 158274853) has the molecular formula C22H20F2N4O6 and a molecular weight of 474.42 g/mol. Its IUPAC name is (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione
PubChem CID158274853
Molecular FormulaC22H20F2N4O6
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)[C@](O)(Cc2cccc(O)c2F)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12
InChIInChI=1S/C22H20F2N4O6/c1-26-15(8-12-10-25-14-7-6-13(23)19(17(12)14)28(33)34)20(30)27(2)22(32,21(26)31)9-11-4-3-5-16(29)18(11)24/h3-7,10,15,25,29,32H,8-9H2,1-2H3/t15-,22+/m0/s1
InChIKeyIXCBOCSRIOCEEQ-OYHNWAKOSA-N
XLogP1.83
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione with MolForge

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Related Compounds

3-benzyl-3-hydroxy-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 90443800
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde
CID 153365959
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 22671474
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
CID 153365992
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
(5S)-3-[(2,3-difluorophenyl)methyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 51532327
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1H-indol-3-ylmethyl)-1-methylimidazolidine-2,4-dione
CID 10073370

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione (CID 158274853) is (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione is CN1C(=O)[C@](O)(Cc2cccc(O)c2F)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12.
What is the InChIKey of (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is IXCBOCSRIOCEEQ-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H20F2N4O6/c1-26-15(8-12-10-25-14-7-6-13(23)19(17(12)14)28(33)34)20(30)27(2)22(32,21(26)31)9-11-4-3-5-16(29)18(11)24/h3-7,10,15,25,29,32H,8-9H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione?
(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 474.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 158274853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).