CID 153343928

C28H34BFIN9O2 — CID 153343928

IUPAC—
SMILESC/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(N3CCCC3=O)c2n1.Cc1ccn2cnc(CNC=O)c2c1F.[B]I
InChIInChI=1S/C18H24N6O.C10H10FN3O.BI/c1-12(19)8-23(20)11-15-10-22-9-14(13-4-5-13)7-16(18(22)21-15)24-6-2-3-17(24)25;1-7-2-3-14-5-13-8(4-12-6-15)10(14)9(7)11;1-2/h7-10,13H,2-6,11,19-20H2,1H3;2-3,5-6H,4H2,1H3,(H,12,15);/b12-8-;;
InChIKeyNCLXMVCOPZBRTH-ARWCDVPCSA-N
MW685.36 g/mol
LogP3.37
Rot. Bonds8

About CID 153343928

CID 153343928 (PubChem CID 153343928) has the molecular formula C28H34BFIN9O2 and a molecular weight of 685.36 g/mol.

Molecular Properties

Compound NameCID 153343928
PubChem CID153343928
Molecular FormulaC28H34BFIN9O2
Molecular Weight685.36 g/mol
Exact Mass685.20
IUPAC Name—
SMILESC/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(N3CCCC3=O)c2n1.Cc1ccn2cnc(CNC=O)c2c1F.[B]I
InChIInChI=1S/C18H24N6O.C10H10FN3O.BI/c1-12(19)8-23(20)11-15-10-22-9-14(13-4-5-13)7-16(18(22)21-15)24-6-2-3-17(24)25;1-7-2-3-14-5-13-8(4-12-6-15)10(14)9(7)11;1-2/h7-10,13H,2-6,11,19-20H2,1H3;2-3,5-6H,4H2,1H3,(H,12,15);/b12-8-;;
InChIKeyNCLXMVCOPZBRTH-ARWCDVPCSA-N
XLogP3.37
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.36
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153343928?
The IUPAC name of CID 153343928 (CID 153343928) is not available.
What is the SMILES notation for CID 153343928?
The canonical SMILES for CID 153343928 is C/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(N3CCCC3=O)c2n1.Cc1ccn2cnc(CNC=O)c2c1F.[B]I.
What is the InChIKey of CID 153343928?
The InChIKey is NCLXMVCOPZBRTH-ARWCDVPCSA-N. The full InChI is InChI=1S/C18H24N6O.C10H10FN3O.BI/c1-12(19)8-23(20)11-15-10-22-9-14(13-4-5-13)7-16(18(22)21-15)24-6-2-3-17(24)25;1-7-2-3-14-5-13-8(4-12-6-15)10(14)9(7)11;1-2/h7-10,13H,2-6,11,19-20H2,1H3;2-3,5-6H,4H2,1H3,(H,12,15);/b12-8-;;.
What are the key properties of CID 153343928?
CID 153343928 has a molecular weight of 685.36 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153343928 is sourced from PubChem (CID 153343928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).