(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

C15H20ClFN2 — CID 146040171

IUPAC(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESFc1cccc(Cl)c1CN1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C15H20ClFN2/c16-13-4-1-5-14(17)12(13)10-19-8-6-15-11(9-19)3-2-7-18-15/h1,4-5,11,15,18H,2-3,6-10H2/t11-,15+/m1/s1
InChIKeyXSEOHNZFPOGDOP-ABAIWWIYSA-N
MW282.79 g/mol
LogP3.05
Rot. Bonds2

About (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (PubChem CID 146040171) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
PubChem CID146040171
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESFc1cccc(Cl)c1CN1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C15H20ClFN2/c16-13-4-1-5-14(17)12(13)10-19-8-6-15-11(9-19)3-2-7-18-15/h1,4-5,11,15,18H,2-3,6-10H2/t11-,15+/m1/s1
InChIKeyXSEOHNZFPOGDOP-ABAIWWIYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346138
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 102616953
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044
1-[(2,6-difluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256349

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The IUPAC name of (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (CID 146040171) is (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The canonical SMILES for (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is Fc1cccc(Cl)c1CN1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The InChIKey is XSEOHNZFPOGDOP-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c16-13-4-1-5-14(17)12(13)10-19-8-6-15-11(9-19)3-2-7-18-15/h1,4-5,11,15,18H,2-3,6-10H2/t11-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine has a molecular weight of 282.79 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is sourced from PubChem (CID 146040171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).