4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C31H42FN3O3 — CID 58098068

IUPAC4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(N4CCc5ccc(F)cc54)CC3)C(=O)C21
InChIInChI=1S/C31H42FN3O3/c1-18-24-15-25(29(18)36)28-27(24)30(37)35(31(28)38)17-21-5-3-2-4-20(21)16-33-11-9-23(10-12-33)34-13-8-19-6-7-22(32)14-26(19)34/h6-7,14,18,20-21,23-25,27-29,36H,2-5,8-13,15-17H2,1H3/t18?,20-,21-,24?,25?,27?,28?,29?/m0/s1
InChIKeyPDRDHJHEZBNBNC-YMBMKKOGSA-N
MW523.69 g/mol
LogP3.71
Rot. Bonds5

About 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58098068) has the molecular formula C31H42FN3O3 and a molecular weight of 523.69 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58098068
Molecular FormulaC31H42FN3O3
Molecular Weight523.69 g/mol
Exact Mass523.32
IUPAC Name4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(N4CCc5ccc(F)cc54)CC3)C(=O)C21
InChIInChI=1S/C31H42FN3O3/c1-18-24-15-25(29(18)36)28-27(24)30(37)35(31(28)38)17-21-5-3-2-4-20(21)16-33-11-9-23(10-12-33)34-13-8-19-6-7-22(32)14-26(19)34/h6-7,14,18,20-21,23-25,27-29,36H,2-5,8-13,15-17H2,1H3/t18?,20-,21-,24?,25?,27?,28?,29?/m0/s1
InChIKeyPDRDHJHEZBNBNC-YMBMKKOGSA-N
XLogP3.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58098068) is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC1C(O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(N4CCc5ccc(F)cc54)CC3)C(=O)C21.
What is the InChIKey of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PDRDHJHEZBNBNC-YMBMKKOGSA-N. The full InChI is InChI=1S/C31H42FN3O3/c1-18-24-15-25(29(18)36)28-27(24)30(37)35(31(28)38)17-21-5-3-2-4-20(21)16-33-11-9-23(10-12-33)34-13-8-19-6-7-22(32)14-26(19)34/h6-7,14,18,20-21,23-25,27-29,36H,2-5,8-13,15-17H2,1H3/t18?,20-,21-,24?,25?,27?,28?,29?/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 523.69 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58098068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).