CID 156837483

C30H28F3IN7O3- — CID 156837483

About CID 156837483

CID 156837483 (PubChem CID 156837483) has the molecular formula C30H28F3IN7O3- and a molecular weight of 718.50 g/mol.

Molecular Properties

• Compound Name: CID 156837483
• PubChem CID: 156837483
• Molecular Formula: C30H28F3IN7O3-
• Molecular Weight: 718.50 g/mol
• Exact Mass: 718.13
• IUPAC Name: —
• SMILES: CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ncc3C)C[C@@]3(C)[I-][C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H28F3IN7O3/c1-14-6-18(19-10-35-17(4)36-11-19)7-20-21(16(3)42)12-40(24(14)20)13-23(43)41-22(8-29(5)27(41)34-29)26(44)38-25-15(2)9-37-28(39-25)30(31,32)33/h6-7,9-12,22,27H,8,13H2,1-5H3,(H,37,38,39,44)/q-1/t22-,27-,29+/m0/s1
• InChIKey: BCDWRXPZHVLZGT-DETITRACSA-N
• XLogP: 1.46
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.50
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 156837483?

The IUPAC name of CID 156837483 (CID 156837483) is not available.

What is the SMILES notation for CID 156837483?

The canonical SMILES for CID 156837483 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ncc3C)C[C@@]3(C)[I-][C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of CID 156837483?

The InChIKey is BCDWRXPZHVLZGT-DETITRACSA-N. The full InChI is InChI=1S/C30H28F3IN7O3/c1-14-6-18(19-10-35-17(4)36-11-19)7-20-21(16(3)42)12-40(24(14)20)13-23(43)41-22(8-29(5)27(41)34-29)26(44)38-25-15(2)9-37-28(39-25)30(31,32)33/h6-7,9-12,22,27H,8,13H2,1-5H3,(H,37,38,39,44)/q-1/t22-,27-,29+/m0/s1.

What are the key properties of CID 156837483?

CID 156837483 has a molecular weight of 718.50 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156837483 is sourced from PubChem (CID 156837483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).