6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C16H19BrN2O2 — CID 104852905

IUPAC6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCc1cc(Br)cc(C(=O)N2CCC3NC(=O)CCC3C2)c1
InChIInChI=1S/C16H19BrN2O2/c1-10-6-12(8-13(17)7-10)16(21)19-5-4-14-11(9-19)2-3-15(20)18-14/h6-8,11,14H,2-5,9H2,1H3,(H,18,20)
InChIKeyOVZPPGVIRYLLLD-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.50
Rot. Bonds1

About 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 104852905) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID104852905
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCc1cc(Br)cc(C(=O)N2CCC3NC(=O)CCC3C2)c1
InChIInChI=1S/C16H19BrN2O2/c1-10-6-12(8-13(17)7-10)16(21)19-5-4-14-11(9-19)2-3-15(20)18-14/h6-8,11,14H,2-5,9H2,1H3,(H,18,20)
InChIKeyOVZPPGVIRYLLLD-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one with MolForge

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Related Compounds

6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033208
methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
CID 104852881
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033206
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
CID 104851586
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
(3,5-dimethylphenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60979101
4-[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91910191
(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 104852751
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 104852905) is 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is Cc1cc(Br)cc(C(=O)N2CCC3NC(=O)CCC3C2)c1.
What is the InChIKey of 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is OVZPPGVIRYLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10-6-12(8-13(17)7-10)16(21)19-5-4-14-11(9-19)2-3-15(20)18-14/h6-8,11,14H,2-5,9H2,1H3,(H,18,20).
What are the key properties of 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 351.24 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 104852905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).