2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide

C16H21BrN4O3 — CID 164820598

IUPAC2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H21BrN4O3/c1-18-16(22)11-5-10(17)6-14(21(23)24)15(11)20-13-4-2-3-9-7-19-8-12(9)13/h5-6,9,12-13,19-20H,2-4,7-8H2,1H3,(H,18,22)/t9-,12+,13-/m0/s1
InChIKeyPVOYQINKQRHRAR-BIMULSAOSA-N
MW397.27 g/mol
LogP2.52
Rot. Bonds4

About 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide

2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide (PubChem CID 164820598) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
PubChem CID164820598
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Name2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H21BrN4O3/c1-18-16(22)11-5-10(17)6-14(21(23)24)15(11)20-13-4-2-3-9-7-19-8-12(9)13/h5-6,9,12-13,19-20H,2-4,7-8H2,1H3,(H,18,22)/t9-,12+,13-/m0/s1
InChIKeyPVOYQINKQRHRAR-BIMULSAOSA-N
XLogP2.52
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide with MolForge

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Related Compounds

5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide
CID 164513359
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 178073776
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621597
5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
CID 178073782
N-hydroxy-4-[(2-methylcyclohexyl)amino]-3,5-dinitrobenzamide
CID 132593728
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
4-bromo-N-cyclohexyl-2-methoxy-6-nitroaniline
CID 118338125
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide?
The IUPAC name of 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide (CID 164820598) is 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCC[C@H]2CNC[C@H]21.
What is the InChIKey of 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide?
The InChIKey is PVOYQINKQRHRAR-BIMULSAOSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-18-16(22)11-5-10(17)6-14(21(23)24)15(11)20-13-4-2-3-9-7-19-8-12(9)13/h5-6,9,12-13,19-20H,2-4,7-8H2,1H3,(H,18,22)/t9-,12+,13-/m0/s1.
What are the key properties of 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide?
2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide has a molecular weight of 397.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 164820598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).