CID 89243199

C18H20BClFN5O2 — CID 89243199

IUPAC—
SMILES[B]c1cc(Cl)c(O)c(C2CCCN(c3ncc(F)c(N4CCOCC4)n3)N2)c1
InChIInChI=1S/C18H20BClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2
InChIKeyKBUZHJNFPYMKBR-UHFFFAOYSA-N
MW403.65 g/mol
LogP1.45
Rot. Bonds3

About CID 89243199

CID 89243199 (PubChem CID 89243199) has the molecular formula C18H20BClFN5O2 and a molecular weight of 403.65 g/mol.

Molecular Properties

Compound NameCID 89243199
PubChem CID89243199
Molecular FormulaC18H20BClFN5O2
Molecular Weight403.65 g/mol
Exact Mass403.14
IUPAC Name—
SMILES[B]c1cc(Cl)c(O)c(C2CCCN(c3ncc(F)c(N4CCOCC4)n3)N2)c1
InChIInChI=1S/C18H20BClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2
InChIKeyKBUZHJNFPYMKBR-UHFFFAOYSA-N
XLogP1.45
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89243199?
The IUPAC name of CID 89243199 (CID 89243199) is not available.
What is the SMILES notation for CID 89243199?
The canonical SMILES for CID 89243199 is [B]c1cc(Cl)c(O)c(C2CCCN(c3ncc(F)c(N4CCOCC4)n3)N2)c1.
What is the InChIKey of CID 89243199?
The InChIKey is KBUZHJNFPYMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2.
What are the key properties of CID 89243199?
CID 89243199 has a molecular weight of 403.65 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89243199 is sourced from PubChem (CID 89243199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).