(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

C25H22FN3O5 — CID 27881109

IUPAC(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FN3O5/c1-33-18-8-5-13(11-19(18)34-2)14-9-16-21(17(30)10-14)20(12-3-6-15(26)7-4-12)22-23(27-16)28-25(32)29-24(22)31/h3-8,11,14,20H,9-10H2,1-2H3,(H3,27,28,29,31,32)/t14-,20+/m0/s1
InChIKeyYQUPBYCAXJAGOB-VBKZILBWSA-N
MW463.47 g/mol
LogP3.18
Rot. Bonds4

About (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 27881109) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID27881109
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FN3O5/c1-33-18-8-5-13(11-19(18)34-2)14-9-16-21(17(30)10-14)20(12-3-6-15(26)7-4-12)22-23(27-16)28-25(32)29-24(22)31/h3-8,11,14,20H,9-10H2,1-2H3,(H3,27,28,29,31,32)/t14-,20+/m0/s1
InChIKeyYQUPBYCAXJAGOB-VBKZILBWSA-N
XLogP3.18
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

(4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911347
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881359
(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(5-methylfuran-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27881758
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989981
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
7-(3,4-dimethoxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950152
(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
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091
4-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950113
(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 27881109) is (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC.
What is the InChIKey of (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is YQUPBYCAXJAGOB-VBKZILBWSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-33-18-8-5-13(11-19(18)34-2)14-9-16-21(17(30)10-14)20(12-3-6-15(26)7-4-12)22-23(27-16)28-25(32)29-24(22)31/h3-8,11,14,20H,9-10H2,1-2H3,(H3,27,28,29,31,32)/t14-,20+/m0/s1.
What are the key properties of (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 463.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 27881109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).