5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C27H20BrNO2 — CID 122385908

About 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 122385908) has the molecular formula C27H20BrNO2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 122385908
• Molecular Formula: C27H20BrNO2
• Molecular Weight: 470.37 g/mol
• Exact Mass: 469.07
• IUPAC Name: 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CCC(CC)N1C(=O)c2ccc3c4cccc5c(Br)ccc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C27H20BrNO2/c1-3-14(4-2)29-26(30)20-10-8-17-15-6-5-7-19-22(28)13-12-16(23(15)19)18-9-11-21(27(29)31)25(20)24(17)18/h5-14H,3-4H2,1-2H3
• InChIKey: JWZRTLIXYVVFPK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.37
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 122385908) is 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCC(CC)N1C(=O)c2ccc3c4cccc5c(Br)ccc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is JWZRTLIXYVVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO2/c1-3-14(4-2)29-26(30)20-10-8-17-15-6-5-7-19-22(28)13-12-16(23(15)19)18-9-11-21(27(29)31)25(20)24(17)18/h5-14H,3-4H2,1-2H3.

What are the key properties of 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 470.37 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 122385908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).