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

C25H31F3N2O4 — CID 139370369

IUPAC2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
SMILESCOc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2c1
InChIInChI=1S/C25H31F3N2O4/c1-17(14-25(26,27)28)21(31)30-12-10-24(33,23(15-30)8-3-4-9-23)16-29-11-7-18-5-6-19(34-2)13-20(18)22(29)32/h5-7,11,13,17,33H,3-4,8-10,12,14-16H2,1-2H3/t17-,24?/m1/s1
InChIKeyLSTZFVZYKCSNKC-BPNWFJGMSA-N
MW480.53 g/mol
LogP4.12
Rot. Bonds5

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

2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one (PubChem CID 139370369) has the molecular formula C25H31F3N2O4 and a molecular weight of 480.53 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]-7-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
PubChem CID139370369
Molecular FormulaC25H31F3N2O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
SMILESCOc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2c1
InChIInChI=1S/C25H31F3N2O4/c1-17(14-25(26,27)28)21(31)30-12-10-24(33,23(15-30)8-3-4-9-23)16-29-11-7-18-5-6-19(34-2)13-20(18)22(29)32/h5-7,11,13,17,33H,3-4,8-10,12,14-16H2,1-2H3/t17-,24?/m1/s1
InChIKeyLSTZFVZYKCSNKC-BPNWFJGMSA-N
XLogP4.12
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-7-methoxyisoquinolin-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]-7-methoxyisoquinolin-1-one (CID 139370369) is 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-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]-7-methoxyisoquinolin-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]-7-methoxyisoquinolin-1-one is COc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2c1.
What is the InChIKey of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one?
The InChIKey is LSTZFVZYKCSNKC-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H31F3N2O4/c1-17(14-25(26,27)28)21(31)30-12-10-24(33,23(15-30)8-3-4-9-23)16-29-11-7-18-5-6-19(34-2)13-20(18)22(29)32/h5-7,11,13,17,33H,3-4,8-10,12,14-16H2,1-2H3/t17-,24?/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]-7-methoxyisoquinolin-1-one?
2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one has a molecular weight of 480.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-7-methoxyisoquinolin-1-one is sourced from PubChem (CID 139370369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).