(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C23H21BrFNO4 — CID 41123599

IUPAC(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br
InChIInChI=1S/C23H21BrFNO4/c1-29-20-11-17(24)21(30-2)9-15(20)16-10-22(28)26-18-7-13(8-19(27)23(16)18)12-3-5-14(25)6-4-12/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H,26,28)/t13-,16-/m0/s1
InChIKeyMYRYHSYEPLQZLX-BBRMVZONSA-N
MW474.33 g/mol
LogP4.61
Rot. Bonds4

About (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 41123599) has the molecular formula C23H21BrFNO4 and a molecular weight of 474.33 g/mol. Its IUPAC name is (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID41123599
Molecular FormulaC23H21BrFNO4
Molecular Weight474.33 g/mol
Exact Mass473.06
IUPAC Name(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br
InChIInChI=1S/C23H21BrFNO4/c1-29-20-11-17(24)21(30-2)9-15(20)16-10-22(28)26-18-7-13(8-19(27)23(16)18)12-3-5-14(25)6-4-12/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H,26,28)/t13-,16-/m0/s1
InChIKeyMYRYHSYEPLQZLX-BBRMVZONSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060584
7-(4-tert-butylphenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063236
7-(3,4-dichlorophenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062944
(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645428
4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17122375
(4R,7R)-4-(2,4-difluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645421
4-(2,4-dimethoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063265
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414041
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443651
4-(4-bromophenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061680
4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062377
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 41123599) is (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br.
What is the InChIKey of (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is MYRYHSYEPLQZLX-BBRMVZONSA-N. The full InChI is InChI=1S/C23H21BrFNO4/c1-29-20-11-17(24)21(30-2)9-15(20)16-10-22(28)26-18-7-13(8-19(27)23(16)18)12-3-5-14(25)6-4-12/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H,26,28)/t13-,16-/m0/s1.
What are the key properties of (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 474.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 41123599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).