7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile

C17H15ClFN3O — CID 134275645

IUPAC7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)cnc3c(F)c(Cl)ccc23)CCC1C=O
InChIInChI=1S/C17H15ClFN3O/c1-10-8-22(5-4-11(10)9-23)17-12(6-20)7-21-16-13(17)2-3-14(18)15(16)19/h2-3,7,9-11H,4-5,8H2,1H3
InChIKeySMIYFPTYMJYMBQ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.56
Rot. Bonds2

About 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile

7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile (PubChem CID 134275645) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
PubChem CID134275645
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)cnc3c(F)c(Cl)ccc23)CCC1C=O
InChIInChI=1S/C17H15ClFN3O/c1-10-8-22(5-4-11(10)9-23)17-12(6-20)7-21-16-13(17)2-3-14(18)15(16)19/h2-3,7,9-11H,4-5,8H2,1H3
InChIKeySMIYFPTYMJYMBQ-UHFFFAOYSA-N
XLogP3.56
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
CID 166814907
6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
CID 166815037
7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264145
7-chloro-8-fluoro-4-hydrazinylquinoline-3-carbonitrile
CID 62251972
1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047345
tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
CID 142290702
tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 157023123
8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile
CID 124863872
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
6,8-difluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264205
5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 112840427
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
CID 167065085

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile (CID 134275645) is 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile is CC1CN(c2c(C#N)cnc3c(F)c(Cl)ccc23)CCC1C=O.
What is the InChIKey of 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile?
The InChIKey is SMIYFPTYMJYMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-10-8-22(5-4-11(10)9-23)17-12(6-20)7-21-16-13(17)2-3-14(18)15(16)19/h2-3,7,9-11H,4-5,8H2,1H3.
What are the key properties of 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile?
7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile has a molecular weight of 331.78 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 134275645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).