2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one

C29H39FN2O3 — CID 139369978

IUPAC2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ccc(F)cc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C29H39FN2O3/c1-21(17-22-7-3-2-4-8-22)26(33)32-16-14-29(35,28(19-32)12-5-6-13-28)20-31-15-11-23-9-10-24(30)18-25(23)27(31)34/h9-11,15,18,21-22,35H,2-8,12-14,16-17,19-20H2,1H3
InChIKeyBBXYJSUZWMSXOC-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.27
Rot. Bonds5

About 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one

2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one (PubChem CID 139369978) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one
PubChem CID139369978
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ccc(F)cc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C29H39FN2O3/c1-21(17-22-7-3-2-4-8-22)26(33)32-16-14-29(35,28(19-32)12-5-6-13-28)20-31-15-11-23-9-10-24(30)18-25(23)27(31)34/h9-11,15,18,21-22,35H,2-8,12-14,16-17,19-20H2,1H3
InChIKeyBBXYJSUZWMSXOC-UHFFFAOYSA-N
XLogP5.27
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one (CID 139369978) is 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one is CC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ccc(F)cc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one?
The InChIKey is BBXYJSUZWMSXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-21(17-22-7-3-2-4-8-22)26(33)32-16-14-29(35,28(19-32)12-5-6-13-28)20-31-15-11-23-9-10-24(30)18-25(23)27(31)34/h9-11,15,18,21-22,35H,2-8,12-14,16-17,19-20H2,1H3.
What are the key properties of 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one?
2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one has a molecular weight of 482.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 139369978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).