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

C17H23BrN2O — CID 115771050

IUPAC(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCc1cc(C(=O)N2CCC3C(CCCN3C)C2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c1-12-10-13(5-6-15(12)18)17(21)20-9-7-16-14(11-20)4-3-8-19(16)2/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3
InChIKeyFLYXNSZTSFHQRZ-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.31
Rot. Bonds1

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

(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 115771050) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID115771050
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCc1cc(C(=O)N2CCC3C(CCCN3C)C2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c1-12-10-13(5-6-15(12)18)17(21)20-9-7-16-14(11-20)4-3-8-19(16)2/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3
InChIKeyFLYXNSZTSFHQRZ-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-bromo-3-methylphenyl)-(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

(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199116
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199131
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
1-(4-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854325
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 115771050) is (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is Cc1cc(C(=O)N2CCC3C(CCCN3C)C2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is FLYXNSZTSFHQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-12-10-13(5-6-15(12)18)17(21)20-9-7-16-14(11-20)4-3-8-19(16)2/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 115771050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).