CID 176711324

C27H20BF4N5O4 — CID 176711324

About CID 176711324

CID 176711324 (PubChem CID 176711324) has the molecular formula C27H20BF4N5O4 and a molecular weight of 565.29 g/mol.

Molecular Properties

• Compound Name: CID 176711324
• PubChem CID: 176711324
• Molecular Formula: C27H20BF4N5O4
• Molecular Weight: 565.29 g/mol
• Exact Mass: 565.15
• IUPAC Name: —
• SMILES: [B]C(O)(O)N1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cc(F)c(-c4cnc(C5CCC5)c(F)c4)nc3c12
• InChI: InChI=1S/C27H20BF4N5O4/c28-27(39,40)37-17-8-14(19-13(25(37)38)5-2-6-18(19)41-26(31)32)20-23(17)35-36-10-16(30)22(34-24(20)36)12-7-15(29)21(33-9-12)11-3-1-4-11/h2,5-7,9-11,14,17,26,39-40H,1,3-4,8H2
• InChIKey: BARJQXJNXTXLLB-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 113.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.29
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176711324?

The IUPAC name of CID 176711324 (CID 176711324) is not available.

What is the SMILES notation for CID 176711324?

The canonical SMILES for CID 176711324 is [B]C(O)(O)N1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cc(F)c(-c4cnc(C5CCC5)c(F)c4)nc3c12.

What is the InChIKey of CID 176711324?

The InChIKey is BARJQXJNXTXLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BF4N5O4/c28-27(39,40)37-17-8-14(19-13(25(37)38)5-2-6-18(19)41-26(31)32)20-23(17)35-36-10-16(30)22(34-24(20)36)12-7-15(29)21(33-9-12)11-3-1-4-11/h2,5-7,9-11,14,17,26,39-40H,1,3-4,8H2.

What are the key properties of CID 176711324?

CID 176711324 has a molecular weight of 565.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176711324 is sourced from PubChem (CID 176711324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).