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

C20H15FN4O3 — CID 11886617

IUPAC4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H15FN4O3/c21-14-5-7-15(8-6-14)25-19(27)17-16(23-20(25)28)9-10-24(17)18(26)13-3-1-12(11-22)2-4-13/h1-8,16-17H,9-10H2,(H,23,28)/t16-,17+/m1/s1
InChIKeyGJYXNYPSPRZRLJ-SJORKVTESA-N
MW378.36 g/mol
LogP2.04
Rot. Bonds2

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

4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile (PubChem CID 11886617) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 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]pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
PubChem CID11886617
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H15FN4O3/c21-14-5-7-15(8-6-14)25-19(27)17-16(23-20(25)28)9-10-24(17)18(26)13-3-1-12(11-22)2-4-13/h1-8,16-17H,9-10H2,(H,23,28)/t16-,17+/m1/s1
InChIKeyGJYXNYPSPRZRLJ-SJORKVTESA-N
XLogP2.04
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(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
(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163166588
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
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
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
5-(4-tert-butylbenzoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454530
(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
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577

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]pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 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) is 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile.
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]pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1.
What is the InChIKey of 4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is GJYXNYPSPRZRLJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-14-5-7-15(8-6-14)25-19(27)17-16(23-20(25)28)9-10-24(17)18(26)13-3-1-12(11-22)2-4-13/h1-8,16-17H,9-10H2,(H,23,28)/t16-,17+/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]pyrimidine-5-carbonyl]benzonitrile?
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 378.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 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]pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 11886617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).