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

C21H18FNO2 — CID 40645073

IUPAC(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccccc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1
InChIInChI=1S/C21H18FNO2/c22-16-8-6-13(7-9-16)15-10-18-21(19(24)11-15)17(12-20(25)23-18)14-4-2-1-3-5-14/h1-9,15,17H,10-12H2,(H,23,25)/t15-,17+/m0/s1
InChIKeyBTNZQCZAXJRXJY-DOTOQJQBSA-N
MW335.38 g/mol
LogP3.83
Rot. Bonds2

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

(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645073) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645073
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccccc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1
InChIInChI=1S/C21H18FNO2/c22-16-8-6-13(7-9-16)15-10-18-21(19(24)11-15)17(12-20(25)23-18)14-4-2-1-3-5-14/h1-9,15,17H,10-12H2,(H,23,25)/t15-,17+/m0/s1
InChIKeyBTNZQCZAXJRXJY-DOTOQJQBSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
(4R,7R)-4-(4-ethylphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413264
4-(2,5-difluorophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061732
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
7-(4-methylphenyl)-4-(4-phenylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064851
7-(4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060583
(4R,7R)-7-(4-fluorophenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413243
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645073) is (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@H](c2ccccc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1.
What is the InChIKey of (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is BTNZQCZAXJRXJY-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H18FNO2/c22-16-8-6-13(7-9-16)15-10-18-21(19(24)11-15)17(12-20(25)23-18)14-4-2-1-3-5-14/h1-9,15,17H,10-12H2,(H,23,25)/t15-,17+/m0/s1.
What are the key properties of (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 335.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).