CID 88977898

C20H14BFN6O — CID 88977898

IUPAC—
SMILES[B]c1cc(F)c2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1
InChIInChI=1S/C20H14BFN6O/c1-9-25-15-3-2-11(6-17(15)26-9)28-20(23)13(8-24-28)19(29)18-7-12-14(22)4-10(21)5-16(12)27-18/h2-8,27H,23H2,1H3,(H,25,26)
InChIKeyYXRASLHUMNIFGL-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.28
Rot. Bonds3

About CID 88977898

CID 88977898 (PubChem CID 88977898) has the molecular formula C20H14BFN6O and a molecular weight of 384.18 g/mol.

Molecular Properties

Compound NameCID 88977898
PubChem CID88977898
Molecular FormulaC20H14BFN6O
Molecular Weight384.18 g/mol
Exact Mass384.13
IUPAC Name—
SMILES[B]c1cc(F)c2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1
InChIInChI=1S/C20H14BFN6O/c1-9-25-15-3-2-11(6-17(15)26-9)28-20(23)13(8-24-28)19(29)18-7-12-14(22)4-10(21)5-16(12)27-18/h2-8,27H,23H2,1H3,(H,25,26)
InChIKeyYXRASLHUMNIFGL-UHFFFAOYSA-N
XLogP2.28
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 88977898?
The IUPAC name of CID 88977898 (CID 88977898) is not available.
What is the SMILES notation for CID 88977898?
The canonical SMILES for CID 88977898 is [B]c1cc(F)c2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1.
What is the InChIKey of CID 88977898?
The InChIKey is YXRASLHUMNIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BFN6O/c1-9-25-15-3-2-11(6-17(15)26-9)28-20(23)13(8-24-28)19(29)18-7-12-14(22)4-10(21)5-16(12)27-18/h2-8,27H,23H2,1H3,(H,25,26).
What are the key properties of CID 88977898?
CID 88977898 has a molecular weight of 384.18 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88977898 is sourced from PubChem (CID 88977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).