2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C16H14Cl2N2O3 — CID 98324351

IUPAC2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3/c17-9-3-4-10(11(18)6-9)14(21)19-20-15(22)12-7-1-2-8(5-7)13(12)16(20)23/h3-4,6-8,12-13H,1-2,5H2,(H,19,21)/t7-,8-,12-,13-/m0/s1
InChIKeyDGKDUQURGYRUJT-XMUKKISLSA-N
MW353.21 g/mol
LogP2.67
Rot. Bonds2

About 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 98324351) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID98324351
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3/c17-9-3-4-10(11(18)6-9)14(21)19-20-15(22)12-7-1-2-8(5-7)13(12)16(20)23/h3-4,6-8,12-13H,1-2,5H2,(H,19,21)/t7-,8-,12-,13-/m0/s1
InChIKeyDGKDUQURGYRUJT-XMUKKISLSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.67
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

2-chloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11935636
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 21175978
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
N-(2,4-dichlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 18153921
N-(2,4-dichlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11892046
N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
CID 2253575
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98214634
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11896118

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 98324351) is 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is O=C(NN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is DGKDUQURGYRUJT-XMUKKISLSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-9-3-4-10(11(18)6-9)14(21)19-20-15(22)12-7-1-2-8(5-7)13(12)16(20)23/h3-4,6-8,12-13H,1-2,5H2,(H,19,21)/t7-,8-,12-,13-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 353.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 98324351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).