(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one

C15H21FN6O — CID 46841088

IUPAC(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one
SMILES[H]/N=C1\[C@@H]2C[C@H](F)CN2C(=O)CN1[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H21FN6O/c16-11-4-13-15(17)21(7-14(23)22(13)6-11)12-2-1-10(3-12)5-20-9-18-8-19-20/h8-13,17H,1-7H2/b17-15+/t10-,11-,12+,13-/m0/s1
InChIKeyZGYIQAKJVQKUMM-QYQUBSBUSA-N
MW320.37 g/mol
LogP0.68
Rot. Bonds3

About (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one

(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one (PubChem CID 46841088) has the molecular formula C15H21FN6O and a molecular weight of 320.37 g/mol. Its IUPAC name is (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one
PubChem CID46841088
Molecular FormulaC15H21FN6O
Molecular Weight320.37 g/mol
Exact Mass320.18
IUPAC Name(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one
SMILES[H]/N=C1\[C@@H]2C[C@H](F)CN2C(=O)CN1[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H21FN6O/c16-11-4-13-15(17)21(7-14(23)22(13)6-11)12-2-1-10(3-12)5-20-9-18-8-19-20/h8-13,17H,1-7H2/b17-15+/t10-,11-,12+,13-/m0/s1
InChIKeyZGYIQAKJVQKUMM-QYQUBSBUSA-N
XLogP0.68
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one (CID 46841088) is (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one is [H]/N=C1\[C@@H]2C[C@H](F)CN2C(=O)CN1[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is ZGYIQAKJVQKUMM-QYQUBSBUSA-N. The full InChI is InChI=1S/C15H21FN6O/c16-11-4-13-15(17)21(7-14(23)22(13)6-11)12-2-1-10(3-12)5-20-9-18-8-19-20/h8-13,17H,1-7H2/b17-15+/t10-,11-,12+,13-/m0/s1.
What are the key properties of (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one?
(7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 320.37 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-fluoro-1-imino-2-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 46841088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).