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

C25H22Br3ClN2O3 — CID 99658591

IUPAC(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESCc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C25H22Br3ClN2O3/c1-11-16(8-7-15(26)22(11)29)30-23(32)17(9-12-5-3-2-4-6-12)31-24(33)18-13-10-14(19(18)25(31)34)21(28)20(13)27/h2-8,13-14,17-21H,9-10H2,1H3,(H,30,32)/t13-,14-,17+,18-,19+,20-,21+/m0/s1
InChIKeyJBPMOWFLFUBGDW-HAERXCPCSA-N
MW673.63 g/mol
LogP5.74
Rot. Bonds5

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

(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (PubChem CID 99658591) has the molecular formula C25H22Br3ClN2O3 and a molecular weight of 673.63 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
PubChem CID99658591
Molecular FormulaC25H22Br3ClN2O3
Molecular Weight673.63 g/mol
Exact Mass669.89
IUPAC Name(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESCc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C25H22Br3ClN2O3/c1-11-16(8-7-15(26)22(11)29)30-23(32)17(9-12-5-3-2-4-6-12)31-24(33)18-13-10-14(19(18)25(31)34)21(28)20(13)27/h2-8,13-14,17-21H,9-10H2,1H3,(H,30,32)/t13-,14-,17+,18-,19+,20-,21+/m0/s1
InChIKeyJBPMOWFLFUBGDW-HAERXCPCSA-N
XLogP5.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 55.74
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 (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124764054
(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98167231
(2S)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98277766
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98330585
(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 92905136
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713638
(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279862
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3634045
(2S)-N-(2,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124716987
(2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methylphenyl)-3-phenylpropanamide
CID 124724426
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3536756

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (CID 99658591) is (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is Cc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl.
What is the InChIKey of (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The InChIKey is JBPMOWFLFUBGDW-HAERXCPCSA-N. The full InChI is InChI=1S/C25H22Br3ClN2O3/c1-11-16(8-7-15(26)22(11)29)30-23(32)17(9-12-5-3-2-4-6-12)31-24(33)18-13-10-14(19(18)25(31)34)21(28)20(13)27/h2-8,13-14,17-21H,9-10H2,1H3,(H,30,32)/t13-,14-,17+,18-,19+,20-,21+/m0/s1.
What are the key properties of (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide has a molecular weight of 673.63 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 99658591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).