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

C21H22FN3O3 — CID 7172499

IUPAC(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22FN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-6-5-7-12(22)8-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3/t15-/m0/s1
InChIKeyOTJRCMVQTAZAOA-HNNXBMFYSA-N
MW383.42 g/mol
LogP2.42
Rot. Bonds1

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

(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7172499) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7172499
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22FN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-6-5-7-12(22)8-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3/t15-/m0/s1
InChIKeyOTJRCMVQTAZAOA-HNNXBMFYSA-N
XLogP2.42
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633
(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7174749
(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 7253921
(5R)-1,8,8-trimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150588
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
3,3,6,6-tetramethyl-9-[3-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1147848

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 7172499) is (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is OTJRCMVQTAZAOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-6-5-7-12(22)8-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3/t15-/m0/s1.
What are the key properties of (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 383.42 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7172499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).