N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

C23H21BrN4O3 — CID 5181091

About N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (PubChem CID 5181091) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
• PubChem CID: 5181091
• Molecular Formula: C23H21BrN4O3
• Molecular Weight: 481.35 g/mol
• Exact Mass: 480.08
• IUPAC Name: N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
• SMILES: CC12CCC(C(=O)Nc3ccccc3Br)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C23H21BrN4O3/c1-21(2)22(3)10-11-23(21,20(29)27-15-7-5-4-6-14(15)24)19-18(22)25-16-9-8-13(28(30)31)12-17(16)26-19/h4-9,12H,10-11H2,1-3H3,(H,27,29)
• InChIKey: CBJDGDGPWVVEIZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.35
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The IUPAC name of N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (CID 5181091) is N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.

What is the SMILES notation for N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The canonical SMILES for N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3Br)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

What is the InChIKey of N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The InChIKey is CBJDGDGPWVVEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-21(2)22(3)10-11-23(21,20(29)27-15-7-5-4-6-14(15)24)19-18(22)25-16-9-8-13(28(30)31)12-17(16)26-19/h4-9,12H,10-11H2,1-3H3,(H,27,29).

What are the key properties of N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is sourced from PubChem (CID 5181091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).