(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

C23H25F2N5O2 — CID 138580317

IUPAC(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
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)cc3c2)o1
InChIInChI=1S/C23H25F2N5O2/c1-13-26-11-20(32-13)14-2-3-15-10-28-22(7-16(15)6-14)29-23(31)30-18-4-5-19(30)9-17(8-18)27-12-21(24)25/h2-3,6-7,10-11,17-19,21,27H,4-5,8-9,12H2,1H3,(H,28,29,31)/t17?,18-,19+
InChIKeyJJRLGIFIXGGYFN-YQQQUEKLSA-N
MW441.48 g/mol
LogP4.58
Rot. Bonds5

About (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

(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 (PubChem CID 138580317) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138580317
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name(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
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)cc3c2)o1
InChIInChI=1S/C23H25F2N5O2/c1-13-26-11-20(32-13)14-2-3-15-10-28-22(7-16(15)6-14)29-23(31)30-18-4-5-19(30)9-17(8-18)27-12-21(24)25/h2-3,6-7,10-11,17-19,21,27H,4-5,8-9,12H2,1H3,(H,28,29,31)/t17?,18-,19+
InChIKeyJJRLGIFIXGGYFN-YQQQUEKLSA-N
XLogP4.58
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)cc3c2)o1.
What is the InChIKey of (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?
The InChIKey is JJRLGIFIXGGYFN-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-13-26-11-20(32-13)14-2-3-15-10-28-22(7-16(15)6-14)29-23(31)30-18-4-5-19(30)9-17(8-18)27-12-21(24)25/h2-3,6-7,10-11,17-19,21,27H,4-5,8-9,12H2,1H3,(H,28,29,31)/t17?,18-,19+.
What are the key properties of (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?
(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 has a molecular weight of 441.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138580317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).