(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C23H28FN3O3 — CID 145369820

IUPAC(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1F
InChIInChI=1S/C23H28FN3O3/c1-4-15-8-7-9-16(18(15)24)23(10-5-6-11-23)12-17-25-21(29)20(28)19-22(30)26(3)14(2)13-27(17)19/h7-9,14,28H,4-6,10-13H2,1-3H3/t14-/m0/s1
InChIKeyZQRVCQVKRFAWAE-AWEZNQCLSA-N
MW413.49 g/mol
LogP3.18
Rot. Bonds4

About (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 145369820) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID145369820
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1F
InChIInChI=1S/C23H28FN3O3/c1-4-15-8-7-9-16(18(15)24)23(10-5-6-11-23)12-17-25-21(29)20(28)19-22(30)26(3)14(2)13-27(17)19/h7-9,14,28H,4-6,10-13H2,1-3H3/t14-/m0/s1
InChIKeyZQRVCQVKRFAWAE-AWEZNQCLSA-N
XLogP3.18
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[1-(3-ethyl-5-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452158
(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452112
6-[(1-cyclohepta-1,3,6-trien-1-ylcyclopentyl)methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452448
6-ethyl-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369723
(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
(3S)-9-hydroxy-3-methyl-6-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451803
(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451981
6-[[1-(3,4-diethylphenyl)cyclohexyl]methyl]-9-hydroxy-2-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452103
6-[[1-(4-fluoro-3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3,3-trimethyl-4H-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 129285177
11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430220
(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452011

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 145369820) is (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1F.
What is the InChIKey of (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is ZQRVCQVKRFAWAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-4-15-8-7-9-16(18(15)24)23(10-5-6-11-23)12-17-25-21(29)20(28)19-22(30)26(3)14(2)13-27(17)19/h7-9,14,28H,4-6,10-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 413.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 145369820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).