[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C27H29FN2O — CID 42749740

IUPAC[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2c1
InChIInChI=1S/C27H29FN2O/c1-17-5-10-23-21(11-17)22(12-24(29-23)18-6-8-19(28)9-7-18)25(31)30-16-27(4)14-20(30)13-26(2,3)15-27/h5-12,20H,13-16H2,1-4H3
InChIKeyBORZKVCRNQGWTJ-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.39
Rot. Bonds2

About [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 42749740) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID42749740
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2c1
InChIInChI=1S/C27H29FN2O/c1-17-5-10-23-21(11-17)22(12-24(29-23)18-6-8-19(28)9-7-18)25(31)30-16-27(4)14-20(30)13-26(2,3)15-27/h5-12,20H,13-16H2,1-4H3
InChIKeyBORZKVCRNQGWTJ-UHFFFAOYSA-N
XLogP6.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 74238967
(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 84577181
2-(4-fluorophenyl)-6-methyl-N-(4-methylphenyl)quinoline-4-carboxamide
CID 42749727
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665878
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3286771
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3919713
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1129794
6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 17382073
(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 98184858
6-fluoro-2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7452999

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 42749740) is [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2c1.
What is the InChIKey of [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is BORZKVCRNQGWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-17-5-10-23-21(11-17)22(12-24(29-23)18-6-8-19(28)9-7-18)25(31)30-16-27(4)14-20(30)13-26(2,3)15-27/h5-12,20H,13-16H2,1-4H3.
What are the key properties of [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 416.54 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 42749740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).