(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H19BrINO2 — CID 6588475

IUPAC(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(I)cc1)[C@H](Br)C2=O
InChIInChI=1S/C17H19BrINO2/c1-15(2)16(3)8-9-17(15,12(18)13(16)21)14(22)20-11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,20,22)/t12-,16+,17+/m1/s1
InChIKeyZTALIWZCTIZYQA-DQYPLSBCSA-N
MW476.15 g/mol
LogP4.39
Rot. Bonds2

About (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6588475) has the molecular formula C17H19BrINO2 and a molecular weight of 476.15 g/mol. Its IUPAC name is (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6588475
Molecular FormulaC17H19BrINO2
Molecular Weight476.15 g/mol
Exact Mass474.96
IUPAC Name(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(I)cc1)[C@H](Br)C2=O
InChIInChI=1S/C17H19BrINO2/c1-15(2)16(3)8-9-17(15,12(18)13(16)21)14(22)20-11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,20,22)/t12-,16+,17+/m1/s1
InChIKeyZTALIWZCTIZYQA-DQYPLSBCSA-N
XLogP4.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.15
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
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
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 7082200
(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 40955843
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858633
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774
2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4654283
2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728520

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6588475) is (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(I)cc1)[C@H](Br)C2=O.
What is the InChIKey of (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZTALIWZCTIZYQA-DQYPLSBCSA-N. The full InChI is InChI=1S/C17H19BrINO2/c1-15(2)16(3)8-9-17(15,12(18)13(16)21)14(22)20-11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,20,22)/t12-,16+,17+/m1/s1.
What are the key properties of (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 476.15 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6588475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).