5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline

C15H14BrClF2N2 — CID 178041124

IUPAC5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline
SMILESCc1cc(Br)c2cc(N3CCC(F)(F)CC3)nc(Cl)c2c1
InChIInChI=1S/C15H14BrClF2N2/c1-9-6-11-10(12(16)7-9)8-13(20-14(11)17)21-4-2-15(18,19)3-5-21/h6-8H,2-5H2,1H3
InChIKeyPSGJOOLJJUQIAL-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.19
Rot. Bonds1

About 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline

5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline (PubChem CID 178041124) has the molecular formula C15H14BrClF2N2 and a molecular weight of 375.64 g/mol. Its IUPAC name is 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline.

Molecular Properties

Compound Name5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline
PubChem CID178041124
Molecular FormulaC15H14BrClF2N2
Molecular Weight375.64 g/mol
Exact Mass374.00
IUPAC Name5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline
SMILESCc1cc(Br)c2cc(N3CCC(F)(F)CC3)nc(Cl)c2c1
InChIInChI=1S/C15H14BrClF2N2/c1-9-6-11-10(12(16)7-9)8-13(20-14(11)17)21-4-2-15(18,19)3-5-21/h6-8H,2-5H2,1H3
InChIKeyPSGJOOLJJUQIAL-UHFFFAOYSA-N
XLogP5.19
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinolin-1-yl]hydrazine
CID 178041094
2-(4,4-difluoropiperidin-1-yl)-6-ethenyl-4-methylpyridine
CID 171542202
8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
CID 169155348
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
methyl 6-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-2-carboxylate
CID 169238594
4-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidine
CID 131093374
2-(4,4-difluoropiperidin-1-yl)-6-fluoro-4-iodopyridine
CID 169091956
5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
CID 146525770
3-(4,4-difluoropiperidin-1-yl)-N,5-dimethylaniline
CID 167273261
3-[6-(4,4-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]cyclobutan-1-amine
CID 91796183
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
CID 171824857
5-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine
CID 167713490

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline?
The IUPAC name of 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline (CID 178041124) is 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline.
What is the SMILES notation for 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline?
The canonical SMILES for 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline is Cc1cc(Br)c2cc(N3CCC(F)(F)CC3)nc(Cl)c2c1.
What is the InChIKey of 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline?
The InChIKey is PSGJOOLJJUQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF2N2/c1-9-6-11-10(12(16)7-9)8-13(20-14(11)17)21-4-2-15(18,19)3-5-21/h6-8H,2-5H2,1H3.
What are the key properties of 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline?
5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline has a molecular weight of 375.64 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline is sourced from PubChem (CID 178041124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).