(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C16H15BrFNO3 — CID 98077743

IUPAC(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(F)cc1Br)C(=O)C2=O
InChIInChI=1S/C16H15BrFNO3/c1-15(2)9-5-6-16(15,13(21)12(9)20)14(22)19-11-4-3-8(18)7-10(11)17/h3-4,7,9H,5-6H2,1-2H3,(H,19,22)/t9-,16-/m1/s1
InChIKeyYDXFANZMKWQYPP-JDNHERCYSA-N
MW368.20 g/mol
LogP3.10
Rot. Bonds2

About (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98077743) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98077743
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(F)cc1Br)C(=O)C2=O
InChIInChI=1S/C16H15BrFNO3/c1-15(2)9-5-6-16(15,13(21)12(9)20)14(22)19-11-4-3-8(18)7-10(11)17/h3-4,7,9H,5-6H2,1-2H3,(H,19,22)/t9-,16-/m1/s1
InChIKeyYDXFANZMKWQYPP-JDNHERCYSA-N
XLogP3.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
(1R,4R)-7,7-dimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 7335430
N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834452
7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834395
(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376339
(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98086136
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834346
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 18834355
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
(2-bromo-4-fluorophenyl)urea
CID 28939155
N-(2-bromophenyl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834254

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 98077743) is (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(F)cc1Br)C(=O)C2=O.
What is the InChIKey of (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YDXFANZMKWQYPP-JDNHERCYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c1-15(2)9-5-6-16(15,13(21)12(9)20)14(22)19-11-4-3-8(18)7-10(11)17/h3-4,7,9H,5-6H2,1-2H3,(H,19,22)/t9-,16-/m1/s1.
What are the key properties of (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 368.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98077743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).