(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine

C18H26FN3 — CID 173518247

IUPAC(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
SMILESCCN(CC)C1=CC[C@H]2C(C1)CCC(=C3C=C[C@H](N=C3)F)N2
InChIInChI=1S/C18H26FN3/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14/h6-7,10,12-13,16,18,21H,3-5,8-9,11H2,1-2H3/t13?,16-,18-/m0/s1
InChIKeyBTNFVZQFXGGVKJ-DLJHKNHVSA-N
MW303.40 g/mol
LogP3.30
Rot. Bonds3

About (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine

(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine (PubChem CID 173518247) has the molecular formula C18H26FN3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine.

Molecular Properties

Compound Name(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
PubChem CID173518247
Molecular FormulaC18H26FN3
Molecular Weight303.40 g/mol
Exact Mass303.21
IUPAC Name(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
SMILESCCN(CC)C1=CC[C@H]2C(C1)CCC(=C3C=C[C@H](N=C3)F)N2
InChIInChI=1S/C18H26FN3/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14/h6-7,10,12-13,16,18,21H,3-5,8-9,11H2,1-2H3/t13?,16-,18-/m0/s1
InChIKeyBTNFVZQFXGGVKJ-DLJHKNHVSA-N
XLogP3.30
TPSA27.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity528

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine?
The IUPAC name of (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine (CID 173518247) is (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine.
What is the SMILES notation for (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine?
The canonical SMILES for (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine is CCN(CC)C1=CC[C@H]2C(C1)CCC(=C3C=C[C@H](N=C3)F)N2.
What is the InChIKey of (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine?
The InChIKey is BTNFVZQFXGGVKJ-DLJHKNHVSA-N. The full InChI is InChI=1S/C18H26FN3/c1-3-22(4-2)15-7-9-16-13(11-15)5-8-17(21-16)14-6-10-18(19)20-12-14/h6-7,10,12-13,16,18,21H,3-5,8-9,11H2,1-2H3/t13?,16-,18-/m0/s1.
What are the key properties of (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine?
(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine has a molecular weight of 303.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine is sourced from PubChem (CID 173518247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).