N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine

C23H24BrN3O — CID 2840523

About N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine

N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine (PubChem CID 2840523) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
• PubChem CID: 2840523
• Molecular Formula: C23H24BrN3O
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.11
• IUPAC Name: N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
• SMILES: Cc1ccc2c(c1)c1c3n2CCN(CC(=NO)c2ccc(Br)cc2)C3CCC1
• InChI: InChI=1S/C23H24BrN3O/c1-15-5-10-21-19(13-15)18-3-2-4-22-23(18)27(21)12-11-26(22)14-20(25-28)16-6-8-17(24)9-7-16/h5-10,13,22,28H,2-4,11-12,14H2,1H3
• InChIKey: DVMIVQQSTIZTJJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 40.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine?

The IUPAC name of N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine (CID 2840523) is N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine.

What is the SMILES notation for N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine?

The canonical SMILES for N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine is Cc1ccc2c(c1)c1c3n2CCN(CC(=NO)c2ccc(Br)cc2)C3CCC1.

What is the InChIKey of N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine?

The InChIKey is DVMIVQQSTIZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-15-5-10-21-19(13-15)18-3-2-4-22-23(18)27(21)12-11-26(22)14-20(25-28)16-6-8-17(24)9-7-16/h5-10,13,22,28H,2-4,11-12,14H2,1H3.

What are the key properties of N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine?

N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine has a molecular weight of 438.37 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 2840523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).