(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

C16H20BrFN2O — CID 115722507

IUPAC(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3c(F)cccc3Br)CCC21
InChIInChI=1S/C16H20BrFN2O/c1-19-8-3-4-11-10-20(9-7-14(11)19)16(21)15-12(17)5-2-6-13(15)18/h2,5-6,11,14H,3-4,7-10H2,1H3
InChIKeyYHIZRNGAWWCKGK-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.14
Rot. Bonds1

About (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone

(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 115722507) has the molecular formula C16H20BrFN2O and a molecular weight of 355.25 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID115722507
Molecular FormulaC16H20BrFN2O
Molecular Weight355.25 g/mol
Exact Mass354.07
IUPAC Name(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3c(F)cccc3Br)CCC21
InChIInChI=1S/C16H20BrFN2O/c1-19-8-3-4-11-10-20(9-7-14(11)19)16(21)15-12(17)5-2-6-13(15)18/h2,5-6,11,14H,3-4,7-10H2,1H3
InChIKeyYHIZRNGAWWCKGK-UHFFFAOYSA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone with MolForge

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Related Compounds

(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916531
(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199116
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
1-(2-bromo-6-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103733703
methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate
CID 103733467
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 124569711
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 115722507) is (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is CN1CCCC2CN(C(=O)c3c(F)cccc3Br)CCC21.
What is the InChIKey of (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is YHIZRNGAWWCKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O/c1-19-8-3-4-11-10-20(9-7-14(11)19)16(21)15-12(17)5-2-6-13(15)18/h2,5-6,11,14H,3-4,7-10H2,1H3.
What are the key properties of (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 355.25 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 115722507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).