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

C25H26FNO4 — CID 7426481

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H26FNO4/c1-25(2)13-20-24(21(28)14-25)19(18-11-17(30-3)8-9-22(18)31-4)12-23(29)27(20)16-7-5-6-15(26)10-16/h5-11,19H,12-14H2,1-4H3/t19-/m0/s1
InChIKeyCKERWTNOGNCPBP-IBGZPJMESA-N
MW423.48 g/mol
LogP5.01
Rot. Bonds4

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

(4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 7426481) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID7426481
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H26FNO4/c1-25(2)13-20-24(21(28)14-25)19(18-11-17(30-3)8-9-22(18)31-4)12-23(29)27(20)16-7-5-6-15(26)10-16/h5-11,19H,12-14H2,1-4H3/t19-/m0/s1
InChIKeyCKERWTNOGNCPBP-IBGZPJMESA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethoxyphenyl)-7,7-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496619
(4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426478
4-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496622
7,7-dimethyl-1-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496579
(4S)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426453
(4S)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426455
1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 5215746
(4R)-1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266984
1-(2,5-dimethoxyphenyl)-4-(2-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23744036
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23831120
1-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23887321
1-(3,5-dimethoxyphenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23773222

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 7426481) is (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is COc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is CKERWTNOGNCPBP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26FNO4/c1-25(2)13-20-24(21(28)14-25)19(18-11-17(30-3)8-9-22(18)31-4)12-23(29)27(20)16-7-5-6-15(26)10-16/h5-11,19H,12-14H2,1-4H3/t19-/m0/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
(4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 423.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 7426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).