(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C20H27FN4 — CID 129422390

IUPAC(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCc1nccn1-c1ccc([C@H](C)N[C@H]2CCN3CCC[C@H]3C2)cc1F
InChIInChI=1S/C20H27FN4/c1-14(23-17-7-10-24-9-3-4-18(24)13-17)16-5-6-20(19(21)12-16)25-11-8-22-15(25)2/h5-6,8,11-12,14,17-18,23H,3-4,7,9-10,13H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyKGEIHHUWMJPNNI-WBAXXEDZSA-N
MW342.46 g/mol
LogP3.60
Rot. Bonds4

About (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 129422390) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound Name(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID129422390
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCc1nccn1-c1ccc([C@H](C)N[C@H]2CCN3CCC[C@H]3C2)cc1F
InChIInChI=1S/C20H27FN4/c1-14(23-17-7-10-24-9-3-4-18(24)13-17)16-5-6-20(19(21)12-16)25-11-8-22-15(25)2/h5-6,8,11-12,14,17-18,23H,3-4,7,9-10,13H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyKGEIHHUWMJPNNI-WBAXXEDZSA-N
XLogP3.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 129422390) is (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is Cc1nccn1-c1ccc([C@H](C)N[C@H]2CCN3CCC[C@H]3C2)cc1F.
What is the InChIKey of (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is KGEIHHUWMJPNNI-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H27FN4/c1-14(23-17-7-10-24-9-3-4-18(24)13-17)16-5-6-20(19(21)12-16)25-11-8-22-15(25)2/h5-6,8,11-12,14,17-18,23H,3-4,7,9-10,13H2,1-2H3/t14-,17-,18-/m0/s1.
What are the key properties of (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
(7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 342.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 129422390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).