(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine

C22H25FN2 — CID 56646623

IUPAC(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
SMILESN[C@H]1C[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H25FN2/c23-18-6-3-5-15(12-18)17-8-9-19(25-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)24/h3,5-6,8-12,14,16,20-22H,1-2,4,7,13,24H2/b11-10+/t16-,20-,21+,22+/m1/s1
InChIKeyWQGFDNQDRNGXFO-MTEMNMMESA-N
MW336.45 g/mol
LogP5.05
Rot. Bonds3

About (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine

(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine (PubChem CID 56646623) has the molecular formula C22H25FN2 and a molecular weight of 336.45 g/mol. Its IUPAC name is (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine.

Molecular Properties

Compound Name(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
PubChem CID56646623
Molecular FormulaC22H25FN2
Molecular Weight336.45 g/mol
Exact Mass336.20
IUPAC Name(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
SMILESN[C@H]1C[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H25FN2/c23-18-6-3-5-15(12-18)17-8-9-19(25-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)24/h3,5-6,8-12,14,16,20-22H,1-2,4,7,13,24H2/b11-10+/t16-,20-,21+,22+/m1/s1
InChIKeyWQGFDNQDRNGXFO-MTEMNMMESA-N
XLogP5.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The IUPAC name of (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine (CID 56646623) is (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine.
What is the SMILES notation for (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The canonical SMILES for (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine is N[C@H]1C[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The InChIKey is WQGFDNQDRNGXFO-MTEMNMMESA-N. The full InChI is InChI=1S/C22H25FN2/c23-18-6-3-5-15(12-18)17-8-9-19(25-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)24/h3,5-6,8-12,14,16,20-22H,1-2,4,7,13,24H2/b11-10+/t16-,20-,21+,22+/m1/s1.
What are the key properties of (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
(1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine has a molecular weight of 336.45 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,7aR)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine is sourced from PubChem (CID 56646623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).