N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide

C23H20BrN3O5 — CID 124579574

IUPACN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
SMILESCC1=CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@H]2C1
InChIInChI=1S/C23H20BrN3O5/c1-14-6-11-17-19(12-14)23(30)26(22(17)29)25(13-15-7-9-16(24)10-8-15)21(28)18-4-2-3-5-20(18)27(31)32/h2-10,17,19H,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyBEHYGHQLYWVBFM-MJGOQNOKSA-N
MW498.33 g/mol
LogP4.26
Rot. Bonds5

About N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide

N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide (PubChem CID 124579574) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
PubChem CID124579574
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC NameN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
SMILESCC1=CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@H]2C1
InChIInChI=1S/C23H20BrN3O5/c1-14-6-11-17-19(12-14)23(30)26(22(17)29)25(13-15-7-9-16(24)10-8-15)21(28)18-4-2-3-5-20(18)27(31)32/h2-10,17,19H,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyBEHYGHQLYWVBFM-MJGOQNOKSA-N
XLogP4.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
CID 2978207
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
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
CID 86637965
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
CID 124579541
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19458164

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide (CID 124579574) is N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide is CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The InChIKey is BEHYGHQLYWVBFM-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c1-14-6-11-17-19(12-14)23(30)26(22(17)29)25(13-15-7-9-16(24)10-8-15)21(28)18-4-2-3-5-20(18)27(31)32/h2-10,17,19H,11-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide has a molecular weight of 498.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 124579574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).