CID 90246714

C21H20FN3O3 — CID 90246714

IUPAC—
SMILESNC1=NC2(CO1)c1cc(-c3cncc(F)c3)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C21H20FN3O3/c22-15-6-14(8-24-9-15)13-2-3-17-16(7-13)21(12-27-18(23)25-21)19(10-26-11-19)20(28-17)4-1-5-20/h2-3,6-9H,1,4-5,10-12H2,(H2,23,25)
InChIKeyVKXZBNSASBAXPO-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.76
Rot. Bonds1

About CID 90246714

CID 90246714 (PubChem CID 90246714) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol.

Molecular Properties

Compound NameCID 90246714
PubChem CID90246714
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(-c3cncc(F)c3)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C21H20FN3O3/c22-15-6-14(8-24-9-15)13-2-3-17-16(7-13)21(12-27-18(23)25-21)19(10-26-11-19)20(28-17)4-1-5-20/h2-3,6-9H,1,4-5,10-12H2,(H2,23,25)
InChIKeyVKXZBNSASBAXPO-UHFFFAOYSA-N
XLogP2.76
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 90246714?
The IUPAC name of CID 90246714 (CID 90246714) is not available.
What is the SMILES notation for CID 90246714?
The canonical SMILES for CID 90246714 is NC1=NC2(CO1)c1cc(-c3cncc(F)c3)ccc1OC1(CCC1)C21COC1.
What is the InChIKey of CID 90246714?
The InChIKey is VKXZBNSASBAXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-15-6-14(8-24-9-15)13-2-3-17-16(7-13)21(12-27-18(23)25-21)19(10-26-11-19)20(28-17)4-1-5-20/h2-3,6-9H,1,4-5,10-12H2,(H2,23,25).
What are the key properties of CID 90246714?
CID 90246714 has a molecular weight of 381.41 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90246714 is sourced from PubChem (CID 90246714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).