2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C21H22BrNO2 — CID 5177774

IUPAC2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc4ccccc34)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C21H22BrNO2/c1-19(2)20(3)11-12-21(19,16(22)17(20)24)18(25)23-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3,(H,23,25)
InChIKeyNEVYBORRHNCPOB-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.94
Rot. Bonds2

About 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 5177774) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID5177774
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Name2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc4ccccc34)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C21H22BrNO2/c1-19(2)20(3)11-12-21(19,16(22)17(20)24)18(25)23-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3,(H,23,25)
InChIKeyNEVYBORRHNCPOB-UHFFFAOYSA-N
XLogP4.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4654283
naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861684
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 98152147
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
6-bromo-N-[5-[(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)amino]naphthalen-1-yl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861466
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 5177774) is 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cccc4ccccc34)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NEVYBORRHNCPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-19(2)20(3)11-12-21(19,16(22)17(20)24)18(25)23-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3,(H,23,25).
What are the key properties of 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 400.32 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 5177774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).