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

C18H20FN3O3 — CID 163136175

IUPAC(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c19-12-5-7-13(8-6-12)22-17(24)15-14(20-18(22)25)9-10-21(15)16(23)11-3-1-2-4-11/h5-8,11,14-15H,1-4,9-10H2,(H,20,25)/t14-,15-/m1/s1
InChIKeyIANCHONYKPCMII-HUUCEWRRSA-N
MW345.37 g/mol
LogP2.04
Rot. Bonds2

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

(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163136175) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163136175
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c19-12-5-7-13(8-6-12)22-17(24)15-14(20-18(22)25)9-10-21(15)16(23)11-3-1-2-4-11/h5-8,11,14-15H,1-4,9-10H2,(H,20,25)/t14-,15-/m1/s1
InChIKeyIANCHONYKPCMII-HUUCEWRRSA-N
XLogP2.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163136175) is (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,7aR)-5-(cyclopentanecarbonyl)-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)C3CCCC3)[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IANCHONYKPCMII-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-12-5-7-13(8-6-12)22-17(24)15-14(20-18(22)25)9-10-21(15)16(23)11-3-1-2-4-11/h5-8,11,14-15H,1-4,9-10H2,(H,20,25)/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 345.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163136175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).