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

C18H18BrClN2O3 — CID 7029722

IUPAC(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C18H18BrClN2O3/c1-8(16(23)21-11-4-5-12(19)13(20)7-11)22-17(24)14-9-2-3-10(6-9)15(14)18(22)25/h4-5,7-10,14-15H,2-3,6H2,1H3,(H,21,23)/t8-,9-,10+,14-,15-/m0/s1
InChIKeyKVCGNHWBXWQDEU-RWDPWNMBSA-N
MW425.71 g/mol
LogP3.46
Rot. Bonds3

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

(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 7029722) has the molecular formula C18H18BrClN2O3 and a molecular weight of 425.71 g/mol. Its IUPAC name is (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID7029722
Molecular FormulaC18H18BrClN2O3
Molecular Weight425.71 g/mol
Exact Mass424.02
IUPAC Name(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C18H18BrClN2O3/c1-8(16(23)21-11-4-5-12(19)13(20)7-11)22-17(24)14-9-2-3-10(6-9)15(14)18(22)25/h4-5,7-10,14-15H,2-3,6H2,1H3,(H,21,23)/t8-,9-,10+,14-,15-/m0/s1
InChIKeyKVCGNHWBXWQDEU-RWDPWNMBSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.46
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-3-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98232761
N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 41039104
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175739
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 46972745
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 18851892
(2R)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98279817
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98279818
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279859
(2R)-N-(4-chlorophenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124722243
(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124827116
(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 6560858
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 7029722) is (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is KVCGNHWBXWQDEU-RWDPWNMBSA-N. The full InChI is InChI=1S/C18H18BrClN2O3/c1-8(16(23)21-11-4-5-12(19)13(20)7-11)22-17(24)14-9-2-3-10(6-9)15(14)18(22)25/h4-5,7-10,14-15H,2-3,6H2,1H3,(H,21,23)/t8-,9-,10+,14-,15-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 425.71 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 7029722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).