CID 155599889

C25H20B2ClF2N5O3 — CID 155599889

IUPAC—
SMILES[B]C([B])(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H20B2ClF2N5O3/c1-12-10-32-17(16-5-6-31-23(34-16)24(3,4)37)9-18(12)35-13(2)7-19(20(28)22(35)36)38-25(26,27)21-15(30)8-14(29)11-33-21/h5-11,37H,1-4H3
InChIKeyAULXUOCWWDUQDT-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.39
Rot. Bonds6

About CID 155599889

CID 155599889 (PubChem CID 155599889) has the molecular formula C25H20B2ClF2N5O3 and a molecular weight of 533.54 g/mol.

Molecular Properties

Compound NameCID 155599889
PubChem CID155599889
Molecular FormulaC25H20B2ClF2N5O3
Molecular Weight533.54 g/mol
Exact Mass533.14
IUPAC Name—
SMILES[B]C([B])(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H20B2ClF2N5O3/c1-12-10-32-17(16-5-6-31-23(34-16)24(3,4)37)9-18(12)35-13(2)7-19(20(28)22(35)36)38-25(26,27)21-15(30)8-14(29)11-33-21/h5-11,37H,1-4H3
InChIKeyAULXUOCWWDUQDT-UHFFFAOYSA-N
XLogP3.39
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 155599889?
The IUPAC name of CID 155599889 (CID 155599889) is not available.
What is the SMILES notation for CID 155599889?
The canonical SMILES for CID 155599889 is [B]C([B])(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F.
What is the InChIKey of CID 155599889?
The InChIKey is AULXUOCWWDUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20B2ClF2N5O3/c1-12-10-32-17(16-5-6-31-23(34-16)24(3,4)37)9-18(12)35-13(2)7-19(20(28)22(35)36)38-25(26,27)21-15(30)8-14(29)11-33-21/h5-11,37H,1-4H3.
What are the key properties of CID 155599889?
CID 155599889 has a molecular weight of 533.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155599889 is sourced from PubChem (CID 155599889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).