4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid

C16H16FN3O5 — CID 7165063

IUPAC4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C16H16FN3O5/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)7-8-19(14)12(21)5-6-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1
InChIKeyPKSJYLAKDDSBMM-RISCZKNCSA-N
MW349.32 g/mol
LogP0.72
Rot. Bonds4

About 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid

4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid (PubChem CID 7165063) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid
PubChem CID7165063
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C16H16FN3O5/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)7-8-19(14)12(21)5-6-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1
InChIKeyPKSJYLAKDDSBMM-RISCZKNCSA-N
XLogP0.72
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009
(4aS,7aR)-5-(3,3-dimethylbutanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11887628
5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
CID 163169593
5-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135287
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163136175
2-[2-[3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 78452131
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 7142981
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156587
(4aS,7aS)-3-(4-fluorophenyl)-5-(naphthalene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807923
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
CID 11886617
(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886614

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid (CID 7165063) is 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid?
The InChIKey is PKSJYLAKDDSBMM-RISCZKNCSA-N. The full InChI is InChI=1S/C16H16FN3O5/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)7-8-19(14)12(21)5-6-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1.
What are the key properties of 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid?
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid has a molecular weight of 349.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7165063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).