CID 90054977

C21H21FN2O4 — CID 90054977

IUPAC—
SMILESCC1(C)Oc2ccc(-c3cc(O)cc(F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H21FN2O4/c1-19(2)20(9-26-10-20)21(11-27-18(23)24-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(25)6-13/h3-8,25H,9-11H2,1-2H3,(H2,23,24)
InChIKeyXLOPHQHRSBOSNE-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.93
Rot. Bonds1

About CID 90054977

CID 90054977 (PubChem CID 90054977) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol.

Molecular Properties

Compound NameCID 90054977
PubChem CID90054977
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3cc(O)cc(F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H21FN2O4/c1-19(2)20(9-26-10-20)21(11-27-18(23)24-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(25)6-13/h3-8,25H,9-11H2,1-2H3,(H2,23,24)
InChIKeyXLOPHQHRSBOSNE-UHFFFAOYSA-N
XLogP2.93
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 90054977?
The IUPAC name of CID 90054977 (CID 90054977) is not available.
What is the SMILES notation for CID 90054977?
The canonical SMILES for CID 90054977 is CC1(C)Oc2ccc(-c3cc(O)cc(F)c3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90054977?
The InChIKey is XLOPHQHRSBOSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-19(2)20(9-26-10-20)21(11-27-18(23)24-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(25)6-13/h3-8,25H,9-11H2,1-2H3,(H2,23,24).
What are the key properties of CID 90054977?
CID 90054977 has a molecular weight of 384.41 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90054977 is sourced from PubChem (CID 90054977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).