(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine

C17H22FN3 — CID 121321850

IUPAC(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
SMILESCCN(C)C1=CC=C2C=C[C@@H](C3=CN[C@H](F)C=C3)N[C@H]2C1
InChIInChI=1S/C17H22FN3/c1-3-21(2)14-7-4-12-5-8-15(20-16(12)10-14)13-6-9-17(18)19-11-13/h4-9,11,15-17,19-20H,3,10H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyNQOQJCLSRKBAPK-ULQDDVLXSA-N
MW287.38 g/mol
LogP2.39
Rot. Bonds3

About (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine

(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine (PubChem CID 121321850) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine.

Molecular Properties

Compound Name(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
PubChem CID121321850
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
SMILESCCN(C)C1=CC=C2C=C[C@@H](C3=CN[C@H](F)C=C3)N[C@H]2C1
InChIInChI=1S/C17H22FN3/c1-3-21(2)14-7-4-12-5-8-15(20-16(12)10-14)13-6-9-17(18)19-11-13/h4-9,11,15-17,19-20H,3,10H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyNQOQJCLSRKBAPK-ULQDDVLXSA-N
XLogP2.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine?
The IUPAC name of (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine (CID 121321850) is (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine.
What is the SMILES notation for (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine?
The canonical SMILES for (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine is CCN(C)C1=CC=C2C=C[C@@H](C3=CN[C@H](F)C=C3)N[C@H]2C1.
What is the InChIKey of (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine?
The InChIKey is NQOQJCLSRKBAPK-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H22FN3/c1-3-21(2)14-7-4-12-5-8-15(20-16(12)10-14)13-6-9-17(18)19-11-13/h4-9,11,15-17,19-20H,3,10H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine?
(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine has a molecular weight of 287.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine is sourced from PubChem (CID 121321850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).