2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C15H18FN3O2 — CID 107522877

IUPAC2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNC(CN1CC(=O)N2CCCC2C1=O)c1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c16-11-4-1-3-10(7-11)12(17)8-18-9-14(20)19-6-2-5-13(19)15(18)21/h1,3-4,7,12-13H,2,5-6,8-9,17H2
InChIKeyNGENEKYQIRJCPL-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.66
Rot. Bonds3

About 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 107522877) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID107522877
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNC(CN1CC(=O)N2CCCC2C1=O)c1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c16-11-4-1-3-10(7-11)12(17)8-18-9-14(20)19-6-2-5-13(19)15(18)21/h1,3-4,7,12-13H,2,5-6,8-9,17H2
InChIKeyNGENEKYQIRJCPL-UHFFFAOYSA-N
XLogP0.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944485
1-[2-amino-2-(3-fluorophenyl)ethyl]-4-ethylpiperazine-2,5-dione
CID 107522890
2-(2-amino-2-cyclopropylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941088
(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94189877
2-(2-amino-2-cyclopentylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 104747943
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107522123
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 116693206
2-[(2,5-difluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79914409
1-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 107521219
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
4-[2-amino-2-(3-fluorophenyl)ethyl]piperazin-2-one
CID 18069544

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 107522877) is 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is NC(CN1CC(=O)N2CCCC2C1=O)c1cccc(F)c1.
What is the InChIKey of 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is NGENEKYQIRJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-11-4-1-3-10(7-11)12(17)8-18-9-14(20)19-6-2-5-13(19)15(18)21/h1,3-4,7,12-13H,2,5-6,8-9,17H2.
What are the key properties of 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 291.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 107522877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).