CID 166549936

C23H30AsFN7O — CID 166549936

IUPAC—
SMILESCNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@](O)([As]C)[C@@](C)(F)C4)n3)ncc12
InChIInChI=1S/C23H30AsFN7O/c1-14(2)16-11-29-20(26-5)17-12-28-19(10-15(16)17)30-18-6-8-27-21(31-18)32-9-7-23(33,24-4)22(3,25)13-32/h6,8,10-12,14,33H,7,9,13H2,1-5H3,(H,26,29)(H,27,28,30,31)/t22-,23-/m0/s1
InChIKeyHQIHPKOFYVLNLX-GOTSBHOMSA-N
MW514.46 g/mol
LogP3.71
Rot. Bonds6

About CID 166549936

CID 166549936 (PubChem CID 166549936) has the molecular formula C23H30AsFN7O and a molecular weight of 514.46 g/mol.

Molecular Properties

Compound NameCID 166549936
PubChem CID166549936
Molecular FormulaC23H30AsFN7O
Molecular Weight514.46 g/mol
Exact Mass514.17
IUPAC Name—
SMILESCNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@](O)([As]C)[C@@](C)(F)C4)n3)ncc12
InChIInChI=1S/C23H30AsFN7O/c1-14(2)16-11-29-20(26-5)17-12-28-19(10-15(16)17)30-18-6-8-27-21(31-18)32-9-7-23(33,24-4)22(3,25)13-32/h6,8,10-12,14,33H,7,9,13H2,1-5H3,(H,26,29)(H,27,28,30,31)/t22-,23-/m0/s1
InChIKeyHQIHPKOFYVLNLX-GOTSBHOMSA-N
XLogP3.71
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166549936?
The IUPAC name of CID 166549936 (CID 166549936) is not available.
What is the SMILES notation for CID 166549936?
The canonical SMILES for CID 166549936 is CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@](O)([As]C)[C@@](C)(F)C4)n3)ncc12.
What is the InChIKey of CID 166549936?
The InChIKey is HQIHPKOFYVLNLX-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H30AsFN7O/c1-14(2)16-11-29-20(26-5)17-12-28-19(10-15(16)17)30-18-6-8-27-21(31-18)32-9-7-23(33,24-4)22(3,25)13-32/h6,8,10-12,14,33H,7,9,13H2,1-5H3,(H,26,29)(H,27,28,30,31)/t22-,23-/m0/s1.
What are the key properties of CID 166549936?
CID 166549936 has a molecular weight of 514.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166549936 is sourced from PubChem (CID 166549936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).