(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C18H22FN3O3 — CID 163171311

IUPAC(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3/t15-,16-/m1/s1
InChIKeyVMFFMDLPVPFDPI-HZPDHXFCSA-N
MW347.39 g/mol
LogP1.99
Rot. Bonds3

About (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163171311) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163171311
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3/t15-,16-/m1/s1
InChIKeyVMFFMDLPVPFDPI-HZPDHXFCSA-N
XLogP1.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454455
(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156453
(4aS,7aR)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidin-5-ium-2,4-dione
CID 7142919
5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133540
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807652
N-[1-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetamide
CID 138056768
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452104
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
CID 92553167
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163171311) is (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VMFFMDLPVPFDPI-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163171311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).