CID 90246732

C21H18FN3O2 — CID 90246732

IUPAC—
SMILESCC#Cc1cncc(-c2cc3c(cc2F)OCC2(CC2)C32COC(N)=N2)c1
InChIInChI=1S/C21H18FN3O2/c1-2-3-13-6-14(10-24-9-13)15-7-16-18(8-17(15)22)26-11-20(4-5-20)21(16)12-27-19(23)25-21/h6-10H,4-5,11-12H2,1H3,(H2,23,25)
InChIKeyGYSSPZTVUHYMLA-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.97
Rot. Bonds1

About CID 90246732

CID 90246732 (PubChem CID 90246732) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol.

Molecular Properties

Compound NameCID 90246732
PubChem CID90246732
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name—
SMILESCC#Cc1cncc(-c2cc3c(cc2F)OCC2(CC2)C32COC(N)=N2)c1
InChIInChI=1S/C21H18FN3O2/c1-2-3-13-6-14(10-24-9-13)15-7-16-18(8-17(15)22)26-11-20(4-5-20)21(16)12-27-19(23)25-21/h6-10H,4-5,11-12H2,1H3,(H2,23,25)
InChIKeyGYSSPZTVUHYMLA-UHFFFAOYSA-N
XLogP2.97
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90246732?
The IUPAC name of CID 90246732 (CID 90246732) is not available.
What is the SMILES notation for CID 90246732?
The canonical SMILES for CID 90246732 is CC#Cc1cncc(-c2cc3c(cc2F)OCC2(CC2)C32COC(N)=N2)c1.
What is the InChIKey of CID 90246732?
The InChIKey is GYSSPZTVUHYMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-2-3-13-6-14(10-24-9-13)15-7-16-18(8-17(15)22)26-11-20(4-5-20)21(16)12-27-19(23)25-21/h6-10H,4-5,11-12H2,1H3,(H2,23,25).
What are the key properties of CID 90246732?
CID 90246732 has a molecular weight of 363.39 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90246732 is sourced from PubChem (CID 90246732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).