[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate

C17H17FN4O4S — CID 159158591

IUPAC[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate
SMILES[C-]#[N+]c1cc2c(N3CCC(OC=O)C(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H17FN4O4S/c1-19-15-5-12-14(6-13(15)18)20-9-21-17(12)22-4-3-16(26-10-23)11(7-22)8-27(2,24)25/h5-6,9-11,16H,3-4,7-8H2,2H3
InChIKeyCLLKNSUJVFKOTQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.73
Rot. Bonds5

About [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate

[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate (PubChem CID 159158591) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate.

Molecular Properties

Compound Name[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate
PubChem CID159158591
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate
SMILES[C-]#[N+]c1cc2c(N3CCC(OC=O)C(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H17FN4O4S/c1-19-15-5-12-14(6-13(15)18)20-9-21-17(12)22-4-3-16(26-10-23)11(7-22)8-27(2,24)25/h5-6,9-11,16H,3-4,7-8H2,2H3
InChIKeyCLLKNSUJVFKOTQ-UHFFFAOYSA-N
XLogP1.73
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-Difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 147508593
6-Fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 148729161
6-Fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 152824385
7-Fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 152836010
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide
CID 153319505
N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319510
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 153319512
N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319513
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide
CID 153319514
N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319515
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319521
7-Fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 157052846

Frequently Asked Questions

What is the IUPAC name of [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate?
The IUPAC name of [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate (CID 159158591) is [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate.
What is the SMILES notation for [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate?
The canonical SMILES for [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate is [C-]#[N+]c1cc2c(N3CCC(OC=O)C(CS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate?
The InChIKey is CLLKNSUJVFKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-19-15-5-12-14(6-13(15)18)20-9-21-17(12)22-4-3-16(26-10-23)11(7-22)8-27(2,24)25/h5-6,9-11,16H,3-4,7-8H2,2H3.
What are the key properties of [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate?
[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate has a molecular weight of 392.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate is sourced from PubChem (CID 159158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).