1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone

C26H30FN3O2 — CID 158638381

IUPAC1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(CCC(C)F)C5)cc3c2)o1
InChIInChI=1S/C26H30FN3O2/c1-16(27)3-4-18-9-23-7-8-24(10-18)30(23)26(31)13-22-12-21-11-19(5-6-20(21)14-29-22)25-15-28-17(2)32-25/h5-6,11-12,14-16,18,23-24H,3-4,7-10,13H2,1-2H3/t16?,18?,23-,24+
InChIKeyMHSUFPRTNKGVLS-UFQJRSMNSA-N
MW435.54 g/mol
LogP5.65
Rot. Bonds6

About 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone

1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 158638381) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID158638381
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(CCC(C)F)C5)cc3c2)o1
InChIInChI=1S/C26H30FN3O2/c1-16(27)3-4-18-9-23-7-8-24(10-18)30(23)26(31)13-22-12-21-11-19(5-6-20(21)14-29-22)25-15-28-17(2)32-25/h5-6,11-12,14-16,18,23-24H,3-4,7-10,13H2,1-2H3/t16?,18?,23-,24+
InChIKeyMHSUFPRTNKGVLS-UFQJRSMNSA-N
XLogP5.65
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 158638377
1-[(1R,5S)-3-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]ethanone
CID 159695966
1-[(1R,5S)-3-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]ethanone
CID 159600305
1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]ethanone
CID 158047318
(1R,5S)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580317
1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone
CID 160960640
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate
CID 160831567
1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 148771376
2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone;1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]ethanone
CID 161236509
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
1-[4-(3-fluoropropyl)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]ethanone
CID 153271778

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone (CID 158638381) is 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)N4[C@@H]5CC[C@H]4CC(CCC(C)F)C5)cc3c2)o1.
What is the InChIKey of 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is MHSUFPRTNKGVLS-UFQJRSMNSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-16(27)3-4-18-9-23-7-8-24(10-18)30(23)26(31)13-22-12-21-11-19(5-6-20(21)14-29-22)25-15-28-17(2)32-25/h5-6,11-12,14-16,18,23-24H,3-4,7-10,13H2,1-2H3/t16?,18?,23-,24+.
What are the key properties of 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 435.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158638381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).