CID 166080318

C27H28F3N7O2+ — CID 166080318

IUPAC—
SMILESCN1C(=O)CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H]([C]4N=NC=[N+]4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C27H28F3N7O2/c1-33-16-31-32-25(33)24(18-5-3-6-18)19-7-4-8-20(12-19)36-15-22-21(27(28,29)30)11-17(14-37(22)26(36)39)13-35-10-9-23(38)34(35)2/h4,7-8,11-12,14-16,18,24H,3,5-6,9-10,13H2,1-2H3/q+1/t24-/m1/s1
InChIKeyWQFIRDCXZYFYPX-XMMPIXPASA-N
MW539.56 g/mol
LogP4.20
Rot. Bonds6

About CID 166080318

CID 166080318 (PubChem CID 166080318) has the molecular formula C27H28F3N7O2+ and a molecular weight of 539.56 g/mol.

Molecular Properties

Compound NameCID 166080318
PubChem CID166080318
Molecular FormulaC27H28F3N7O2+
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name—
SMILESCN1C(=O)CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H]([C]4N=NC=[N+]4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C27H28F3N7O2/c1-33-16-31-32-25(33)24(18-5-3-6-18)19-7-4-8-20(12-19)36-15-22-21(27(28,29)30)11-17(14-37(22)26(36)39)13-35-10-9-23(38)34(35)2/h4,7-8,11-12,14-16,18,24H,3,5-6,9-10,13H2,1-2H3/q+1/t24-/m1/s1
InChIKeyWQFIRDCXZYFYPX-XMMPIXPASA-N
XLogP4.20
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166080318?
The IUPAC name of CID 166080318 (CID 166080318) is not available.
What is the SMILES notation for CID 166080318?
The canonical SMILES for CID 166080318 is CN1C(=O)CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H]([C]4N=NC=[N+]4C)C4CCC4)c3)c(=O)n2c1.
What is the InChIKey of CID 166080318?
The InChIKey is WQFIRDCXZYFYPX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-33-16-31-32-25(33)24(18-5-3-6-18)19-7-4-8-20(12-19)36-15-22-21(27(28,29)30)11-17(14-37(22)26(36)39)13-35-10-9-23(38)34(35)2/h4,7-8,11-12,14-16,18,24H,3,5-6,9-10,13H2,1-2H3/q+1/t24-/m1/s1.
What are the key properties of CID 166080318?
CID 166080318 has a molecular weight of 539.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080318 is sourced from PubChem (CID 166080318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).