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

C21H23Br2ClN2O4 — CID 124722848

IUPACN-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C21H23Br2ClN2O4/c22-18-11-9-12(19(18)23)17-16(11)20(29)26(21(17)30)7-3-1-2-4-15(28)25-13-8-10(24)5-6-14(13)27/h5-6,8,11-12,16-19,27H,1-4,7,9H2,(H,25,28)/t11-,12-,16-,17-,18+,19+/m1/s1
InChIKeySSXJELBZSSLGOF-VNUXUXBQSA-N
MW562.69 g/mol
LogP4.32
Rot. Bonds7

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

N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide (PubChem CID 124722848) has the molecular formula C21H23Br2ClN2O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
PubChem CID124722848
Molecular FormulaC21H23Br2ClN2O4
Molecular Weight562.69 g/mol
Exact Mass559.97
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C21H23Br2ClN2O4/c22-18-11-9-12(19(18)23)17-16(11)20(29)26(21(17)30)7-3-1-2-4-15(28)25-13-8-10(24)5-6-14(13)27/h5-6,8,11-12,16-19,27H,1-4,7,9H2,(H,25,28)/t11-,12-,16-,17-,18+,19+/m1/s1
InChIKeySSXJELBZSSLGOF-VNUXUXBQSA-N
XLogP4.32
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,5-dichlorophenyl)hexanamide
CID 98105983
6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide
CID 98105995
N-(5-chloro-2-methoxyphenyl)-6-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
CID 100807346
N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3289929
N-(2-chlorophenyl)-6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
CID 98105991
N-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 5010037
N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3765413
6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
CID 98105998
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 23197985
N-(2,5-dichlorophenyl)-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 17035036
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
CID 8817320
N-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)butanamide
CID 56581213

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide (CID 124722848) is N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide is O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide?
The InChIKey is SSXJELBZSSLGOF-VNUXUXBQSA-N. The full InChI is InChI=1S/C21H23Br2ClN2O4/c22-18-11-9-12(19(18)23)17-16(11)20(29)26(21(17)30)7-3-1-2-4-15(28)25-13-8-10(24)5-6-14(13)27/h5-6,8,11-12,16-19,27H,1-4,7,9H2,(H,25,28)/t11-,12-,16-,17-,18+,19+/m1/s1.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide?
N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide has a molecular weight of 562.69 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide is sourced from PubChem (CID 124722848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).