2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one

C26H33F3N2O5 — CID 139375609

About 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one

2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one (PubChem CID 139375609) has the molecular formula C26H33F3N2O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one
• PubChem CID: 139375609
• Molecular Formula: C26H33F3N2O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one
• SMILES: COc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2cc1OC
• InChI: InChI=1S/C26H33F3N2O5/c1-17(14-26(27,28)29)22(32)31-11-9-25(34,24(15-31)7-4-5-8-24)16-30-10-6-18-12-20(35-2)21(36-3)13-19(18)23(30)33/h6,10,12-13,17,34H,4-5,7-9,11,14-16H2,1-3H3/t17-,25?/m1/s1
• InChIKey: DRPFRXFYHKAHFP-SMFUYQKNSA-N
• XLogP: 4.13
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one?

The IUPAC name of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one (CID 139375609) is 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one.

What is the SMILES notation for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one?

The canonical SMILES for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one is COc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2cc1OC.

What is the InChIKey of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one?

The InChIKey is DRPFRXFYHKAHFP-SMFUYQKNSA-N. The full InChI is InChI=1S/C26H33F3N2O5/c1-17(14-26(27,28)29)22(32)31-11-9-25(34,24(15-31)7-4-5-8-24)16-30-10-6-18-12-20(35-2)21(36-3)13-19(18)23(30)33/h6,10,12-13,17,34H,4-5,7-9,11,14-16H2,1-3H3/t17-,25?/m1/s1.

What are the key properties of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one?

2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 510.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 139375609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).