CID 70238923

C21H23FN4O3 — CID 70238923

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(N)c3)ccc1OC1(CCCOC1)C2F
InChIInChI=1S/C21H23FN4O3/c1-26-19(24)25-21(29-26)16-11-14(13-4-2-5-15(23)10-13)6-7-17(16)28-20(18(21)22)8-3-9-27-12-20/h2,4-7,10-11,18H,3,8-9,12,23H2,1H3,(H2,24,25)
InChIKeyZZMDHOFAQHLMPZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.56
Rot. Bonds1

About CID 70238923

CID 70238923 (PubChem CID 70238923) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol.

Molecular Properties

Compound NameCID 70238923
PubChem CID70238923
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(N)c3)ccc1OC1(CCCOC1)C2F
InChIInChI=1S/C21H23FN4O3/c1-26-19(24)25-21(29-26)16-11-14(13-4-2-5-15(23)10-13)6-7-17(16)28-20(18(21)22)8-3-9-27-12-20/h2,4-7,10-11,18H,3,8-9,12,23H2,1H3,(H2,24,25)
InChIKeyZZMDHOFAQHLMPZ-UHFFFAOYSA-N
XLogP2.56
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70238923?
The IUPAC name of CID 70238923 (CID 70238923) is not available.
What is the SMILES notation for CID 70238923?
The canonical SMILES for CID 70238923 is CN1OC2(N=C1N)c1cc(-c3cccc(N)c3)ccc1OC1(CCCOC1)C2F.
What is the InChIKey of CID 70238923?
The InChIKey is ZZMDHOFAQHLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-26-19(24)25-21(29-26)16-11-14(13-4-2-5-15(23)10-13)6-7-17(16)28-20(18(21)22)8-3-9-27-12-20/h2,4-7,10-11,18H,3,8-9,12,23H2,1H3,(H2,24,25).
What are the key properties of CID 70238923?
CID 70238923 has a molecular weight of 398.44 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70238923 is sourced from PubChem (CID 70238923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).