CID 87092068

C22H17BF3N7O3 — CID 87092068

IUPAC—
SMILES[B]c1c(C(=O)OCC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnn12
InChIInChI=1S/C22H17BF3N7O3/c1-2-36-20(34)16-15(17-19(27)29-10-30-33(17)18(16)23)11-3-5-13(6-4-11)31-21(35)32-14-9-12(7-8-28-14)22(24,25)26/h3-10H,2H2,1H3,(H2,27,29,30)(H2,28,31,32,35)
InChIKeyFGGQAEHGKGFZJB-UHFFFAOYSA-N
MW495.23 g/mol
LogP3.01
Rot. Bonds5

About CID 87092068

CID 87092068 (PubChem CID 87092068) has the molecular formula C22H17BF3N7O3 and a molecular weight of 495.23 g/mol.

Molecular Properties

Compound NameCID 87092068
PubChem CID87092068
Molecular FormulaC22H17BF3N7O3
Molecular Weight495.23 g/mol
Exact Mass495.14
IUPAC Name—
SMILES[B]c1c(C(=O)OCC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnn12
InChIInChI=1S/C22H17BF3N7O3/c1-2-36-20(34)16-15(17-19(27)29-10-30-33(17)18(16)23)11-3-5-13(6-4-11)31-21(35)32-14-9-12(7-8-28-14)22(24,25)26/h3-10H,2H2,1H3,(H2,27,29,30)(H2,28,31,32,35)
InChIKeyFGGQAEHGKGFZJB-UHFFFAOYSA-N
XLogP3.01
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.23
LogP ≤ 53.01
H-Bond Donors ≤ 53
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 87092068?
The IUPAC name of CID 87092068 (CID 87092068) is not available.
What is the SMILES notation for CID 87092068?
The canonical SMILES for CID 87092068 is [B]c1c(C(=O)OCC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnn12.
What is the InChIKey of CID 87092068?
The InChIKey is FGGQAEHGKGFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF3N7O3/c1-2-36-20(34)16-15(17-19(27)29-10-30-33(17)18(16)23)11-3-5-13(6-4-11)31-21(35)32-14-9-12(7-8-28-14)22(24,25)26/h3-10H,2H2,1H3,(H2,27,29,30)(H2,28,31,32,35).
What are the key properties of CID 87092068?
CID 87092068 has a molecular weight of 495.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87092068 is sourced from PubChem (CID 87092068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).