methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate

C17H17ClF2N2O2 — CID 170312236

IUPACmethyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CCC(F)(F)CC(Cl)C1
InChIInChI=1S/C17H17ClF2N2O2/c1-24-16(23)13-8-11-4-2-3-5-14(11)21-15(13)22-7-6-17(19,20)9-12(18)10-22/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyJPAWVQZAKLKUAW-UHFFFAOYSA-N
MW354.78 g/mol
LogP3.86
Rot. Bonds2

About methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate

methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate (PubChem CID 170312236) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
PubChem CID170312236
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Namemethyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CCC(F)(F)CC(Cl)C1
InChIInChI=1S/C17H17ClF2N2O2/c1-24-16(23)13-8-11-4-2-3-5-14(11)21-15(13)22-7-6-17(19,20)9-12(18)10-22/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyJPAWVQZAKLKUAW-UHFFFAOYSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate?
The IUPAC name of methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate (CID 170312236) is methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate is COC(=O)c1cc2ccccc2nc1N1CCC(F)(F)CC(Cl)C1.
What is the InChIKey of methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate?
The InChIKey is JPAWVQZAKLKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-24-16(23)13-8-11-4-2-3-5-14(11)21-15(13)22-7-6-17(19,20)9-12(18)10-22/h2-5,8,12H,6-7,9-10H2,1H3.
What are the key properties of methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate?
methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate has a molecular weight of 354.78 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 170312236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).