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6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C21H23FN4O — CID 56863136

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCC(C)C1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c1-15(2)19-14-25(20-5-3-4-18(12-23)24-20)11-10-21(27)26(19)13-16-6-8-17(22)9-7-16/h3-9,15,19H,10-11,13-14H2,1-2H3
InChIKeyIILKAAPBTFOIFV-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.36
Rot. Bonds4

About 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile

6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 56863136) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID56863136
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCC(C)C1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c1-15(2)19-14-25(20-5-3-4-18(12-23)24-20)11-10-21(27)26(19)13-16-6-8-17(22)9-7-16/h3-9,15,19H,10-11,13-14H2,1-2H3
InChIKeyIILKAAPBTFOIFV-UHFFFAOYSA-N
XLogP3.36
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 56863136) is 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile is CC(C)C1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is IILKAAPBTFOIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-15(2)19-14-25(20-5-3-4-18(12-23)24-20)11-10-21(27)26(19)13-16-6-8-17(22)9-7-16/h3-9,15,19H,10-11,13-14H2,1-2H3.
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 366.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56863136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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