CID 72548695

C21H21FN4O4 — CID 72548695

IUPAC—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H21FN4O4/c1-19(2)20(9-28-10-20)21(11-29-18(23)26-21)14-7-13(4-6-16(14)30-19)25-17(27)15-5-3-12(22)8-24-15/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyFSJTVQBTRXXXMC-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.20
Rot. Bonds2

About CID 72548695

CID 72548695 (PubChem CID 72548695) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol.

Molecular Properties

Compound NameCID 72548695
PubChem CID72548695
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H21FN4O4/c1-19(2)20(9-28-10-20)21(11-29-18(23)26-21)14-7-13(4-6-16(14)30-19)25-17(27)15-5-3-12(22)8-24-15/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyFSJTVQBTRXXXMC-UHFFFAOYSA-N
XLogP2.20
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 72548695?
The IUPAC name of CID 72548695 (CID 72548695) is not available.
What is the SMILES notation for CID 72548695?
The canonical SMILES for CID 72548695 is CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 72548695?
The InChIKey is FSJTVQBTRXXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-19(2)20(9-28-10-20)21(11-29-18(23)26-21)14-7-13(4-6-16(14)30-19)25-17(27)15-5-3-12(22)8-24-15/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,27).
What are the key properties of CID 72548695?
CID 72548695 has a molecular weight of 412.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72548695 is sourced from PubChem (CID 72548695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).