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

C25H23ClN2O4 — CID 98124354

IUPACN-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-17-8-9-19(18(13-17)23(30)14-4-2-1-3-5-14)27-20(29)10-11-28-24(31)21-15-6-7-16(12-15)22(21)25(28)32/h1-5,8-9,13,15-16,21-22H,6-7,10-12H2,(H,27,29)/t15-,16-,21-,22+/m0/s1
InChIKeyODHWIINRWVDZGA-WWLNLUSPSA-N
MW450.92 g/mol
LogP3.93
Rot. Bonds6

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

N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 98124354) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID98124354
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-17-8-9-19(18(13-17)23(30)14-4-2-1-3-5-14)27-20(29)10-11-28-24(31)21-15-6-7-16(12-15)22(21)25(28)32/h1-5,8-9,13,15-16,21-22H,6-7,10-12H2,(H,27,29)/t15-,16-,21-,22+/m0/s1
InChIKeyODHWIINRWVDZGA-WWLNLUSPSA-N
XLogP3.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 2924606
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-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 2200288
N-(2,3-dichlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214323
(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11896118
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479
N-(2,4-dimethylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214194
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19543953

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 98124354) is N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is ODHWIINRWVDZGA-WWLNLUSPSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-17-8-9-19(18(13-17)23(30)14-4-2-1-3-5-14)27-20(29)10-11-28-24(31)21-15-6-7-16(12-15)22(21)25(28)32/h1-5,8-9,13,15-16,21-22H,6-7,10-12H2,(H,27,29)/t15-,16-,21-,22+/m0/s1.
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 450.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 98124354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).