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

C16H16FN3O3 — CID 7156680

IUPAC(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CC3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-10-3-5-11(6-4-10)20-15(22)13-12(18-16(20)23)7-8-19(13)14(21)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2,(H,18,23)/t12-,13+/m1/s1
InChIKeyPLJOVUDBMRDSLE-OLZOCXBDSA-N
MW317.32 g/mol
LogP1.26
Rot. Bonds2

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

(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7156680) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7156680
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CC3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-10-3-5-11(6-4-10)20-15(22)13-12(18-16(20)23)7-8-19(13)14(21)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2,(H,18,23)/t12-,13+/m1/s1
InChIKeyPLJOVUDBMRDSLE-OLZOCXBDSA-N
XLogP1.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7156680) is (4aS,7aR)-5-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclopropanecarbonyl)-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)C3CC3)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PLJOVUDBMRDSLE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-10-3-5-11(6-4-10)20-15(22)13-12(18-16(20)23)7-8-19(13)14(21)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2,(H,18,23)/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 317.32 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7156680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).