N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C24H21ClN2O3 — CID 98336960

IUPACN-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3C)C(=O)[C@@H]12
InChIInChI=1S/C24H21ClN2O3/c1-12-10-14-11-16(12)21-20(14)23(29)27(24(21)30)19-9-4-3-6-15(19)22(28)26-18-8-5-7-17(25)13(18)2/h3-10,14,16,20-21H,11H2,1-2H3,(H,26,28)/t14-,16+,20+,21+/m0/s1
InChIKeyMZBQXBFKILEUNT-BUBGVCCWSA-N
MW420.90 g/mol
LogP4.60
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 98336960) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID98336960
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3C)C(=O)[C@@H]12
InChIInChI=1S/C24H21ClN2O3/c1-12-10-14-11-16(12)21-20(14)23(29)27(24(21)30)19-9-4-3-6-15(19)22(28)26-18-8-5-7-17(25)13(18)2/h3-10,14,16,20-21H,11H2,1-2H3,(H,26,28)/t14-,16+,20+,21+/m0/s1
InChIKeyMZBQXBFKILEUNT-BUBGVCCWSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176098
N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947196
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947193
N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947205
N-(2,3-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947144
N-(2,3-dimethylphenyl)-4-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176084
4-(2-methoxyphenyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43883144
N-(2-ethylphenyl)-3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645798
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 6552563
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7514543
N-(5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98253929
N-(5-chloro-2-methylphenyl)-3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98148427

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 98336960) is N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3C)C(=O)[C@@H]12.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is MZBQXBFKILEUNT-BUBGVCCWSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-12-10-14-11-16(12)21-20(14)23(29)27(24(21)30)19-9-4-3-6-15(19)22(28)26-18-8-5-7-17(25)13(18)2/h3-10,14,16,20-21H,11H2,1-2H3,(H,26,28)/t14-,16+,20+,21+/m0/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 98336960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).