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

C33H42F3N3O3 — CID 58098166

IUPAC8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc4ccc(F)cc42)CC1)C(O)(C1CC1(F)F)C3
InChIInChI=1S/C33H42F3N3O3/c34-23-6-5-19-7-12-38(26(19)14-23)24-8-10-37(11-9-24)17-20-3-1-2-4-21(20)18-39-30(40)28-22-13-25(29(28)31(39)41)32(42,15-22)27-16-33(27,35)36/h5-6,14,20-22,24-25,27-29,42H,1-4,7-13,15-18H2/t20-,21-,22?,25?,27?,28?,29?,32?/m0/s1
InChIKeyUSOJYHSCTFNYMR-YRBGKTSLSA-N
MW585.71 g/mol
LogP4.49
Rot. Bonds6

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

8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58098166) has the molecular formula C33H42F3N3O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58098166
Molecular FormulaC33H42F3N3O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc4ccc(F)cc42)CC1)C(O)(C1CC1(F)F)C3
InChIInChI=1S/C33H42F3N3O3/c34-23-6-5-19-7-12-38(26(19)14-23)24-8-10-37(11-9-24)17-20-3-1-2-4-21(20)18-39-30(40)28-22-13-25(29(28)31(39)41)32(42,15-22)27-16-33(27,35)36/h5-6,14,20-22,24-25,27-29,42H,1-4,7-13,15-18H2/t20-,21-,22?,25?,27?,28?,29?,32?/m0/s1
InChIKeyUSOJYHSCTFNYMR-YRBGKTSLSA-N
XLogP4.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-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 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58098166) is 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc4ccc(F)cc42)CC1)C(O)(C1CC1(F)F)C3.
What is the InChIKey of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is USOJYHSCTFNYMR-YRBGKTSLSA-N. The full InChI is InChI=1S/C33H42F3N3O3/c34-23-6-5-19-7-12-38(26(19)14-23)24-8-10-37(11-9-24)17-20-3-1-2-4-21(20)18-39-30(40)28-22-13-25(29(28)31(39)41)32(42,15-22)27-16-33(27,35)36/h5-6,14,20-22,24-25,27-29,42H,1-4,7-13,15-18H2/t20-,21-,22?,25?,27?,28?,29?,32?/m0/s1.
What are the key properties of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 585.71 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58098166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).