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

C16H21BrN2OS — CID 107033003

IUPAC(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3ccc(Br)cc3S)CCC21
InChIInChI=1S/C16H21BrN2OS/c1-18-7-2-3-11-10-19(8-6-14(11)18)16(20)13-5-4-12(17)9-15(13)21/h4-5,9,11,14,21H,2-3,6-8,10H2,1H3
InChIKeyHSFMHJYIYXNKCN-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.29
Rot. Bonds1

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

(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 107033003) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID107033003
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3ccc(Br)cc3S)CCC21
InChIInChI=1S/C16H21BrN2OS/c1-18-7-2-3-11-10-19(8-6-14(11)18)16(20)13-5-4-12(17)9-15(13)21/h4-5,9,11,14,21H,2-3,6-8,10H2,1H3
InChIKeyHSFMHJYIYXNKCN-UHFFFAOYSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 107036874
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-4-one
CID 103386618
(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107229127
2-methyl-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-4-one
CID 103785634
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
CID 81199227
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 107033003) is (4-bromo-2-sulfanylphenyl)-(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-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is CN1CCCC2CN(C(=O)c3ccc(Br)cc3S)CCC21.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is HSFMHJYIYXNKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-18-7-2-3-11-10-19(8-6-14(11)18)16(20)13-5-4-12(17)9-15(13)21/h4-5,9,11,14,21H,2-3,6-8,10H2,1H3.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 369.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 107033003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).