4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

C21H20FN5O2 — CID 138460474

About 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (PubChem CID 138460474) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
• PubChem CID: 138460474
• Molecular Formula: C21H20FN5O2
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.16
• IUPAC Name: 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
• SMILES: CC1CN(C(=O)N2CC3(C2)CN(c2ccc(F)cn2)C3)c2ccc(C#N)cc2O1
• InChI: InChI=1S/C21H20FN5O2/c1-14-9-27(17-4-2-15(7-23)6-18(17)29-14)20(28)26-12-21(13-26)10-25(11-21)19-5-3-16(22)8-24-19/h2-6,8,14H,9-13H2,1H3
• InChIKey: ZJHMSTJIULOCOV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 72.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?

The IUPAC name of 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (CID 138460474) is 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.

What is the SMILES notation for 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?

The canonical SMILES for 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is CC1CN(C(=O)N2CC3(C2)CN(c2ccc(F)cn2)C3)c2ccc(C#N)cc2O1.

What is the InChIKey of 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?

The InChIKey is ZJHMSTJIULOCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-14-9-27(17-4-2-15(7-23)6-18(17)29-14)20(28)26-12-21(13-26)10-25(11-21)19-5-3-16(22)8-24-19/h2-6,8,14H,9-13H2,1H3.

What are the key properties of 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?

4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile has a molecular weight of 393.42 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 138460474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).