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

C23H20BrClN2O3 — CID 98166783

IUPACN-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C23H20BrClN2O3/c24-16-9-5-13(6-10-16)12-26(21(28)17-3-1-2-4-18(17)25)27-22(29)19-14-7-8-15(11-14)20(19)23(27)30/h1-6,9-10,14-15,19-20H,7-8,11-12H2/t14-,15-,19-,20-/m0/s1
InChIKeyAEBCCGBKOBQETB-SLUIBLPYSA-N
MW487.78 g/mol
LogP4.69
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 98166783) has the molecular formula C23H20BrClN2O3 and a molecular weight of 487.78 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID98166783
Molecular FormulaC23H20BrClN2O3
Molecular Weight487.78 g/mol
Exact Mass486.03
IUPAC NameN-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C23H20BrClN2O3/c24-16-9-5-13(6-10-16)12-26(21(28)17-3-1-2-4-18(17)25)27-22(29)19-14-7-8-15(11-14)20(19)23(27)30/h1-6,9-10,14-15,19-20H,7-8,11-12H2/t14-,15-,19-,20-/m0/s1
InChIKeyAEBCCGBKOBQETB-SLUIBLPYSA-N
XLogP4.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715333
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
2-chloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11935636
[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate
CID 98261009
N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
CID 124579667
2-chloro-N-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 98188931
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579111
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579112
2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98324351

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 98166783) is N-[(4-bromophenyl)methyl]-2-chloro-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 N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is AEBCCGBKOBQETB-SLUIBLPYSA-N. The full InChI is InChI=1S/C23H20BrClN2O3/c24-16-9-5-13(6-10-16)12-26(21(28)17-3-1-2-4-18(17)25)27-22(29)19-14-7-8-15(11-14)20(19)23(27)30/h1-6,9-10,14-15,19-20H,7-8,11-12H2/t14-,15-,19-,20-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 487.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 98166783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).