N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide

C22H17Br2ClN2O3 — CID 124765876

IUPACN-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1Cl)c1ccccc1
InChIInChI=1S/C22H17Br2ClN2O3/c23-18-12-9-13(19(18)24)17-16(12)21(29)27(22(17)30)11-6-7-15(14(25)8-11)26-20(28)10-4-2-1-3-5-10/h1-8,12-13,16-19H,9H2,(H,26,28)/t12-,13-,16-,17+,18+,19+/m1/s1
InChIKeyNQUUSHIMMWEZAJ-DJQNJWNESA-N
MW552.65 g/mol
LogP4.87
Rot. Bonds3

About N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide

N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide (PubChem CID 124765876) has the molecular formula C22H17Br2ClN2O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide
PubChem CID124765876
Molecular FormulaC22H17Br2ClN2O3
Molecular Weight552.65 g/mol
Exact Mass549.93
IUPAC NameN-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1Cl)c1ccccc1
InChIInChI=1S/C22H17Br2ClN2O3/c23-18-12-9-13(19(18)24)17-16(12)21(29)27(22(17)30)11-6-7-15(14(25)8-11)26-20(28)10-4-2-1-3-5-10/h1-8,12-13,16-19H,9H2,(H,26,28)/t12-,13-,16-,17+,18+,19+/m1/s1
InChIKeyNQUUSHIMMWEZAJ-DJQNJWNESA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide with MolForge

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Related Compounds

4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 40735718
3-[(1S,2R,6R,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622
N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98284526
N-(2,4-dichlorophenyl)-4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124712826
2-chloro-5-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 100807249
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124723713
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717766
2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide
CID 2881493
N-(2-chlorophenyl)-4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7377451
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide?
The IUPAC name of N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide (CID 124765876) is N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide?
The canonical SMILES for N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide is O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide?
The InChIKey is NQUUSHIMMWEZAJ-DJQNJWNESA-N. The full InChI is InChI=1S/C22H17Br2ClN2O3/c23-18-12-9-13(19(18)24)17-16(12)21(29)27(22(17)30)11-6-7-15(14(25)8-11)26-20(28)10-4-2-1-3-5-10/h1-8,12-13,16-19H,9H2,(H,26,28)/t12-,13-,16-,17+,18+,19+/m1/s1.
What are the key properties of N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide?
N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide has a molecular weight of 552.65 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide is sourced from PubChem (CID 124765876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).