6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline

C17H19FN4O2S — CID 159096290

IUPAC6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2ncnc(N3CCCCC3CCS(C)(=O)=O)c2cc1F
InChIInChI=1S/C17H19FN4O2S/c1-19-16-10-15-13(9-14(16)18)17(21-11-20-15)22-7-4-3-5-12(22)6-8-25(2,23)24/h9-12H,3-8H2,2H3
InChIKeyKCSCCRBFYBBSIH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.11
Rot. Bonds4

About 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline

6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline (PubChem CID 159096290) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline
PubChem CID159096290
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2ncnc(N3CCCCC3CCS(C)(=O)=O)c2cc1F
InChIInChI=1S/C17H19FN4O2S/c1-19-16-10-15-13(9-14(16)18)17(21-11-20-15)22-7-4-3-5-12(22)6-8-25(2,23)24/h9-12H,3-8H2,2H3
InChIKeyKCSCCRBFYBBSIH-UHFFFAOYSA-N
XLogP3.11
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline (CID 159096290) is 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline is [C-]#[N+]c1cc2ncnc(N3CCCCC3CCS(C)(=O)=O)c2cc1F.
What is the InChIKey of 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline?
The InChIKey is KCSCCRBFYBBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-19-16-10-15-13(9-14(16)18)17(21-11-20-15)22-7-4-3-5-12(22)6-8-25(2,23)24/h9-12H,3-8H2,2H3.
What are the key properties of 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline?
6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline has a molecular weight of 362.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 159096290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).