2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide

C16H17F3N4O2S — CID 169155197

IUPAC2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide
SMILESO=S.[H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H17F3N4O.OS/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23;1-2/h7-8,20H,3-6H2,1-2H3;/b20-9+;
InChIKeySNXUYTTXAYGDPV-NFLPFLSFSA-N
MW386.40 g/mol
LogP2.36
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide

2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide (PubChem CID 169155197) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide
PubChem CID169155197
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide
SMILESO=S.[H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H17F3N4O.OS/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23;1-2/h7-8,20H,3-6H2,1-2H3;/b20-9+;
InChIKeySNXUYTTXAYGDPV-NFLPFLSFSA-N
XLogP2.36
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide (CID 169155197) is 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide is O=S.[H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide?
The InChIKey is SNXUYTTXAYGDPV-NFLPFLSFSA-N. The full InChI is InChI=1S/C16H17F3N4O.OS/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23;1-2/h7-8,20H,3-6H2,1-2H3;/b20-9+;.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide?
2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide has a molecular weight of 386.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one;sulfur monoxide is sourced from PubChem (CID 169155197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).