8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C32H39F2N3O4 — CID 58098128

IUPAC8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(O)(C1CC1(F)F)C3
InChIInChI=1S/C32H39F2N3O4/c33-32(34)15-25(32)31(41)14-21-12-23(31)28-27(21)29(39)36(30(28)40)17-20-6-3-5-19(20)16-35-10-8-22(9-11-35)37-24-7-2-1-4-18(24)13-26(37)38/h1-2,4,7,19-23,25,27-28,41H,3,5-6,8-17H2/t19-,20-,21?,23?,25?,27?,28?,31?/m1/s1
InChIKeyAUWLSXIVDSZFPF-CFRNIHQCSA-N
MW567.68 g/mol
LogP3.48
Rot. Bonds6

About 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58098128) has the molecular formula C32H39F2N3O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58098128
Molecular FormulaC32H39F2N3O4
Molecular Weight567.68 g/mol
Exact Mass567.29
IUPAC Name8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(O)(C1CC1(F)F)C3
InChIInChI=1S/C32H39F2N3O4/c33-32(34)15-25(32)31(41)14-21-12-23(31)28-27(21)29(39)36(30(28)40)17-20-6-3-5-19(20)16-35-10-8-22(9-11-35)37-24-7-2-1-4-18(24)13-26(37)38/h1-2,4,7,19-23,25,27-28,41H,3,5-6,8-17H2/t19-,20-,21?,23?,25?,27?,28?,31?/m1/s1
InChIKeyAUWLSXIVDSZFPF-CFRNIHQCSA-N
XLogP3.48
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]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 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58098128) is 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(O)(C1CC1(F)F)C3.
What is the InChIKey of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AUWLSXIVDSZFPF-CFRNIHQCSA-N. The full InChI is InChI=1S/C32H39F2N3O4/c33-32(34)15-25(32)31(41)14-21-12-23(31)28-27(21)29(39)36(30(28)40)17-20-6-3-5-19(20)16-35-10-8-22(9-11-35)37-24-7-2-1-4-18(24)13-26(37)38/h1-2,4,7,19-23,25,27-28,41H,3,5-6,8-17H2/t19-,20-,21?,23?,25?,27?,28?,31?/m1/s1.
What are the key properties of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 567.68 g/mol, XLogP of 3.48, 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)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58098128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).