9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one

C23H30FN3O2 — CID 123348341

IUPAC9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one
SMILESCC(C)COc1ccc(F)c(-c2ccnc(C3CCCC(=O)N(C)CCN3)c2)c1
InChIInChI=1S/C23H30FN3O2/c1-16(2)15-29-18-7-8-20(24)19(14-18)17-9-10-25-22(13-17)21-5-4-6-23(28)27(3)12-11-26-21/h7-10,13-14,16,21,26H,4-6,11-12,15H2,1-3H3
InChIKeySGWPAVLPHHRNDZ-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.20
Rot. Bonds5

About 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one

9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one (PubChem CID 123348341) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one.

Molecular Properties

Compound Name9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one
PubChem CID123348341
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one
SMILESCC(C)COc1ccc(F)c(-c2ccnc(C3CCCC(=O)N(C)CCN3)c2)c1
InChIInChI=1S/C23H30FN3O2/c1-16(2)15-29-18-7-8-20(24)19(14-18)17-9-10-25-22(13-17)21-5-4-6-23(28)27(3)12-11-26-21/h7-10,13-14,16,21,26H,4-6,11-12,15H2,1-3H3
InChIKeySGWPAVLPHHRNDZ-UHFFFAOYSA-N
XLogP4.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one?
The IUPAC name of 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one (CID 123348341) is 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one.
What is the SMILES notation for 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one?
The canonical SMILES for 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one is CC(C)COc1ccc(F)c(-c2ccnc(C3CCCC(=O)N(C)CCN3)c2)c1.
What is the InChIKey of 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one?
The InChIKey is SGWPAVLPHHRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-16(2)15-29-18-7-8-20(24)19(14-18)17-9-10-25-22(13-17)21-5-4-6-23(28)27(3)12-11-26-21/h7-10,13-14,16,21,26H,4-6,11-12,15H2,1-3H3.
What are the key properties of 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one?
9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one has a molecular weight of 399.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-4-methyl-1,4-diazonan-5-one is sourced from PubChem (CID 123348341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).