CID 71035579

C23H22BBrN7O2 — CID 71035579

IUPAC—
SMILESCO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3cc4cc(Br)ccc4[nH]3)n2)CC1
InChIInChI=1S/C23H22BBrN7O2/c1-34-24-32-10-8-31(9-11-32)21-5-6-26-14-20(21)30-23(33)18-4-7-27-22(29-18)19-13-15-12-16(25)2-3-17(15)28-19/h2-7,12-14,28H,8-11H2,1H3,(H,30,33)
InChIKeySUSPVVSXWLNSIN-UHFFFAOYSA-N
MW519.19 g/mol
LogP3.34
Rot. Bonds6

About CID 71035579

CID 71035579 (PubChem CID 71035579) has the molecular formula C23H22BBrN7O2 and a molecular weight of 519.19 g/mol.

Molecular Properties

Compound NameCID 71035579
PubChem CID71035579
Molecular FormulaC23H22BBrN7O2
Molecular Weight519.19 g/mol
Exact Mass518.11
IUPAC Name—
SMILESCO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3cc4cc(Br)ccc4[nH]3)n2)CC1
InChIInChI=1S/C23H22BBrN7O2/c1-34-24-32-10-8-31(9-11-32)21-5-6-26-14-20(21)30-23(33)18-4-7-27-22(29-18)19-13-15-12-16(25)2-3-17(15)28-19/h2-7,12-14,28H,8-11H2,1H3,(H,30,33)
InChIKeySUSPVVSXWLNSIN-UHFFFAOYSA-N
XLogP3.34
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 71035579?
The IUPAC name of CID 71035579 (CID 71035579) is not available.
What is the SMILES notation for CID 71035579?
The canonical SMILES for CID 71035579 is CO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3cc4cc(Br)ccc4[nH]3)n2)CC1.
What is the InChIKey of CID 71035579?
The InChIKey is SUSPVVSXWLNSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BBrN7O2/c1-34-24-32-10-8-31(9-11-32)21-5-6-26-14-20(21)30-23(33)18-4-7-27-22(29-18)19-13-15-12-16(25)2-3-17(15)28-19/h2-7,12-14,28H,8-11H2,1H3,(H,30,33).
What are the key properties of CID 71035579?
CID 71035579 has a molecular weight of 519.19 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71035579 is sourced from PubChem (CID 71035579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).