(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C17H18FN3O3 — CID 7165052

IUPAC(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCC3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-11-4-6-12(7-5-11)21-16(23)14-13(19-17(21)24)8-9-20(14)15(22)10-2-1-3-10/h4-7,10,13-14H,1-3,8-9H2,(H,19,24)/t13-,14+/m1/s1
InChIKeyFCVTWIHQGHYNBQ-KGLIPLIRSA-N
MW331.35 g/mol
LogP1.65
Rot. Bonds2

About (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7165052) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7165052
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCC3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-11-4-6-12(7-5-11)21-16(23)14-13(19-17(21)24)8-9-20(14)15(22)10-2-1-3-10/h4-7,10,13-14H,1-3,8-9H2,(H,19,24)/t13-,14+/m1/s1
InChIKeyFCVTWIHQGHYNBQ-KGLIPLIRSA-N
XLogP1.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-isopentyl-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576654
2-{3-[4-(4-fluorophenyl)-1-piperazinyl]propyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3587301
2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3909305
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 4052712
4-Piperidinecarboxamide, 1-[1-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-
CID 664849
N-(3-{4-[3-(1,3-dioxohexahydroimidazo[1,5-a]pyridin-2(3H)-yl)propyl]-1-piperazinyl}phenyl)-2-methylpropanamide
CID 4688504
5-Methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 121437897
E3 ligase Ligand 29
CID 138467239
(5S)-3-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7647239
Piperidine-1,3-dicarboxylic acid 3-sec-butylamide 1-[(4-fluoro-phenyl)-amide]
CID 646179
Piperidine-1,3-dicarboxylic acid 3-cyclopropylamide 1-[(4-fluoro-phenyl)-amide]
CID 654837
1-(4-fluorophenyl)-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 2982662

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7165052) is (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1N[C@@H]2CCN(C(=O)C3CCC3)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FCVTWIHQGHYNBQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-11-4-6-12(7-5-11)21-16(23)14-13(19-17(21)24)8-9-20(14)15(22)10-2-1-3-10/h4-7,10,13-14H,1-3,8-9H2,(H,19,24)/t13-,14+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 331.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7165052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).