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

C33H46FN3O3 — CID 58098082

IUPAC4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(O)C1C(C)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(N4CCc5ccc(F)cc54)CC3)C(=O)C21
InChIInChI=1S/C33H46FN3O3/c1-19-26-16-27(29(19)20(2)38)31-30(26)32(39)37(33(31)40)18-23-6-4-3-5-22(23)17-35-12-10-25(11-13-35)36-14-9-21-7-8-24(34)15-28(21)36/h7-8,15,19-20,22-23,25-27,29-31,38H,3-6,9-14,16-18H2,1-2H3/t19?,20?,22-,23-,26?,27?,29?,30?,31?/m0/s1
InChIKeyQLFJPDHKMIQMDB-HBVZRGJGSA-N
MW551.75 g/mol
LogP4.34
Rot. Bonds6

About 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58098082) has the molecular formula C33H46FN3O3 and a molecular weight of 551.75 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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58098082
Molecular FormulaC33H46FN3O3
Molecular Weight551.75 g/mol
Exact Mass551.35
IUPAC Name4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(O)C1C(C)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(N4CCc5ccc(F)cc54)CC3)C(=O)C21
InChIInChI=1S/C33H46FN3O3/c1-19-26-16-27(29(19)20(2)38)31-30(26)32(39)37(33(31)40)18-23-6-4-3-5-22(23)17-35-12-10-25(11-13-35)36-14-9-21-7-8-24(34)15-28(21)36/h7-8,15,19-20,22-23,25-27,29-31,38H,3-6,9-14,16-18H2,1-2H3/t19?,20?,22-,23-,26?,27?,29?,30?,31?/m0/s1
InChIKeyQLFJPDHKMIQMDB-HBVZRGJGSA-N
XLogP4.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.75
LogP ≤ 54.34
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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58098082) is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(O)C1C(C)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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QLFJPDHKMIQMDB-HBVZRGJGSA-N. The full InChI is InChI=1S/C33H46FN3O3/c1-19-26-16-27(29(19)20(2)38)31-30(26)32(39)37(33(31)40)18-23-6-4-3-5-22(23)17-35-12-10-25(11-13-35)36-14-9-21-7-8-24(34)15-28(21)36/h7-8,15,19-20,22-23,25-27,29-31,38H,3-6,9-14,16-18H2,1-2H3/t19?,20?,22-,23-,26?,27?,29?,30?,31?/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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 551.75 g/mol, XLogP of 4.34, 6 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-(1-hydroxyethyl)-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58098082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).