CID 88886007

C17H18BFN3O4 — CID 88886007

IUPAC—
SMILESC[B]C1=CCC(Nc2c(C(=O)NOCCO)oc3ccncc23)C(F)=C1
InChIInChI=1S/C17H18BFN3O4/c1-18-10-2-3-13(12(19)8-10)21-15-11-9-20-5-4-14(11)26-16(15)17(24)22-25-7-6-23/h2,4-5,8-9,13,21,23H,3,6-7H2,1H3,(H,22,24)
InChIKeySPRGMKLQVQRDMX-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.16
Rot. Bonds7

About CID 88886007

CID 88886007 (PubChem CID 88886007) has the molecular formula C17H18BFN3O4 and a molecular weight of 358.16 g/mol.

Molecular Properties

Compound NameCID 88886007
PubChem CID88886007
Molecular FormulaC17H18BFN3O4
Molecular Weight358.16 g/mol
Exact Mass358.14
IUPAC Name—
SMILESC[B]C1=CCC(Nc2c(C(=O)NOCCO)oc3ccncc23)C(F)=C1
InChIInChI=1S/C17H18BFN3O4/c1-18-10-2-3-13(12(19)8-10)21-15-11-9-20-5-4-14(11)26-16(15)17(24)22-25-7-6-23/h2,4-5,8-9,13,21,23H,3,6-7H2,1H3,(H,22,24)
InChIKeySPRGMKLQVQRDMX-UHFFFAOYSA-N
XLogP2.16
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 88886007?
The IUPAC name of CID 88886007 (CID 88886007) is not available.
What is the SMILES notation for CID 88886007?
The canonical SMILES for CID 88886007 is C[B]C1=CCC(Nc2c(C(=O)NOCCO)oc3ccncc23)C(F)=C1.
What is the InChIKey of CID 88886007?
The InChIKey is SPRGMKLQVQRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BFN3O4/c1-18-10-2-3-13(12(19)8-10)21-15-11-9-20-5-4-14(11)26-16(15)17(24)22-25-7-6-23/h2,4-5,8-9,13,21,23H,3,6-7H2,1H3,(H,22,24).
What are the key properties of CID 88886007?
CID 88886007 has a molecular weight of 358.16 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88886007 is sourced from PubChem (CID 88886007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).