CID 160919038

C34H36F2N8O3 — CID 160919038

IUPAC—
SMILESCF.FCCCc1cn(CCOc2ccc3c(c2)[nH]c2ccccc23)nn1.[2H]O.[N-]=[N+]=NCCOc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C19H19FN4O.C14H12N4O.CH3F.H2O/c20-9-3-4-14-13-24(23-22-14)10-11-25-15-7-8-17-16-5-1-2-6-18(16)21-19(17)12-15;15-18-16-7-8-19-10-5-6-12-11-3-1-2-4-13(11)17-14(12)9-10;1-2;/h1-2,5-8,12-13,21H,3-4,9-11H2;1-6,9,17H,7-8H2;1H3;1H2/i/hD
InChIKeySRUCNWBZALFWSI-DYCDLGHISA-N
MW643.72 g/mol
LogP7.66
Rot. Bonds11

About CID 160919038

CID 160919038 (PubChem CID 160919038) has the molecular formula C34H36F2N8O3 and a molecular weight of 643.72 g/mol.

Molecular Properties

Compound NameCID 160919038
PubChem CID160919038
Molecular FormulaC34H36F2N8O3
Molecular Weight643.72 g/mol
Exact Mass643.29
IUPAC Name—
SMILESCF.FCCCc1cn(CCOc2ccc3c(c2)[nH]c2ccccc23)nn1.[2H]O.[N-]=[N+]=NCCOc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C19H19FN4O.C14H12N4O.CH3F.H2O/c20-9-3-4-14-13-24(23-22-14)10-11-25-15-7-8-17-16-5-1-2-6-18(16)21-19(17)12-15;15-18-16-7-8-19-10-5-6-12-11-3-1-2-4-13(11)17-14(12)9-10;1-2;/h1-2,5-8,12-13,21H,3-4,9-11H2;1-6,9,17H,7-8H2;1H3;1H2/i/hD
InChIKeySRUCNWBZALFWSI-DYCDLGHISA-N
XLogP7.66
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160919038?
The IUPAC name of CID 160919038 (CID 160919038) is not available.
What is the SMILES notation for CID 160919038?
The canonical SMILES for CID 160919038 is CF.FCCCc1cn(CCOc2ccc3c(c2)[nH]c2ccccc23)nn1.[2H]O.[N-]=[N+]=NCCOc1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of CID 160919038?
The InChIKey is SRUCNWBZALFWSI-DYCDLGHISA-N. The full InChI is InChI=1S/C19H19FN4O.C14H12N4O.CH3F.H2O/c20-9-3-4-14-13-24(23-22-14)10-11-25-15-7-8-17-16-5-1-2-6-18(16)21-19(17)12-15;15-18-16-7-8-19-10-5-6-12-11-3-1-2-4-13(11)17-14(12)9-10;1-2;/h1-2,5-8,12-13,21H,3-4,9-11H2;1-6,9,17H,7-8H2;1H3;1H2/i/hD.
What are the key properties of CID 160919038?
CID 160919038 has a molecular weight of 643.72 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160919038 is sourced from PubChem (CID 160919038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).