N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

C19H21BrN2O3 — CID 18554771

IUPACN-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c(C)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-9-6-14(10(2)5-13(9)20)21-15(23)8-22-18(24)16-11-3-4-12(7-11)17(16)19(22)25/h5-6,11-12,16-17H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,12-,16-,17+/m1/s1
InChIKeyJDYWDKYMZSKHCU-SKNMWMDOSA-N
MW405.29 g/mol
LogP3.04
Rot. Bonds3

About N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (PubChem CID 18554771) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
PubChem CID18554771
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c(C)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-9-6-14(10(2)5-13(9)20)21-15(23)8-22-18(24)16-11-3-4-12(7-11)17(16)19(22)25/h5-6,11-12,16-17H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,12-,16-,17+/m1/s1
InChIKeyJDYWDKYMZSKHCU-SKNMWMDOSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279260
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
N-(4-bromo-2,5-dimethylphenyl)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98166095
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98322263
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279793
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98106759
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2936859
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The IUPAC name of N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (CID 18554771) is N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The canonical SMILES for N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c(C)cc1Br.
What is the InChIKey of N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The InChIKey is JDYWDKYMZSKHCU-SKNMWMDOSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-9-6-14(10(2)5-13(9)20)21-15(23)8-22-18(24)16-11-3-4-12(7-11)17(16)19(22)25/h5-6,11-12,16-17H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,12-,16-,17+/m1/s1.
What are the key properties of N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide has a molecular weight of 405.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is sourced from PubChem (CID 18554771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).