(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C15H18ClFN6 — CID 167903656

IUPAC(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESF[C@H]1C[C@H]2CN(Cc3ccc(-c4nn[nH]n4)cc3Cl)CCN2C1
InChIInChI=1S/C15H18ClFN6/c16-14-5-10(15-18-20-21-19-15)1-2-11(14)7-22-3-4-23-8-12(17)6-13(23)9-22/h1-2,5,12-13H,3-4,6-9H2,(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyQIZVTRRFPQPXKL-STQMWFEESA-N
MW336.80 g/mol
LogP1.75
Rot. Bonds3

About (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 167903656) has the molecular formula C15H18ClFN6 and a molecular weight of 336.80 g/mol. Its IUPAC name is (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID167903656
Molecular FormulaC15H18ClFN6
Molecular Weight336.80 g/mol
Exact Mass336.13
IUPAC Name(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESF[C@H]1C[C@H]2CN(Cc3ccc(-c4nn[nH]n4)cc3Cl)CCN2C1
InChIInChI=1S/C15H18ClFN6/c16-14-5-10(15-18-20-21-19-15)1-2-11(14)7-22-3-4-23-8-12(17)6-13(23)9-22/h1-2,5,12-13H,3-4,6-9H2,(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyQIZVTRRFPQPXKL-STQMWFEESA-N
XLogP1.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 167903656) is (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is F[C@H]1C[C@H]2CN(Cc3ccc(-c4nn[nH]n4)cc3Cl)CCN2C1.
What is the InChIKey of (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QIZVTRRFPQPXKL-STQMWFEESA-N. The full InChI is InChI=1S/C15H18ClFN6/c16-14-5-10(15-18-20-21-19-15)1-2-11(14)7-22-3-4-23-8-12(17)6-13(23)9-22/h1-2,5,12-13H,3-4,6-9H2,(H,18,19,20,21)/t12-,13-/m0/s1.
What are the key properties of (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 336.80 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 167903656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).