7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C16H17FN4O2S — CID 157052846

IUPAC7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H17FN4O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3
InChIKeyGFLXHQXAJNOHDY-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.58
Rot. Bonds3

About 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 157052846) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID157052846
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H17FN4O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3
InChIKeyGFLXHQXAJNOHDY-UHFFFAOYSA-N
XLogP2.58
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.58
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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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
N-[2,4-difluoro-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
CID 60197208
N-[4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 9909985
4-((trans)-4-(((6-Methylquinazolin-4-yl)amino)cyclohexyl)thiomorpholine-1,1-dioxide
CID 121258915
4-({trans-4-[4-(Methylsulfonyl)piperidin-1-yl]cyclohexyl}amino) quinazoline-6-carbonitrile
CID 130274604
3-[4-[2-(Trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 16294320
N-[4-[[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 44375240
2-[(6,7-difluoroquinazolin-4-yl)amino]-N,N-diethylethanesulfonamide
CID 71996527
N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 71996719
N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]ethanesulfonamide
CID 72120183
N-(2-aminoquinazolin-6-yl)butane-1-sulfonamide;hydrochloride
CID 155519429

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 157052846) is 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is [C-]#[N+]c1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is GFLXHQXAJNOHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3.
What are the key properties of 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 348.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 157052846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).