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

C30H40FN3O4 — CID 58097913

IUPAC4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc3ccc(F)cc32)CC1
InChIInChI=1S/C30H40FN3O4/c31-20-6-5-17-7-12-33(24(17)13-20)21-8-10-32(11-9-21)15-18-3-1-2-4-19(18)16-34-29(37)25-22-14-23(26(25)30(34)38)28(36)27(22)35/h5-6,13,18-19,21-23,25-28,35-36H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/m0/s1
InChIKeyKSDCCINJWCJZOP-XWEDCGNVSA-N
MW525.67 g/mol
LogP2.43
Rot. Bonds5

About 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58097913) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58097913
Molecular FormulaC30H40FN3O4
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC Name4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc3ccc(F)cc32)CC1
InChIInChI=1S/C30H40FN3O4/c31-20-6-5-17-7-12-33(24(17)13-20)21-8-10-32(11-9-21)15-18-3-1-2-4-19(18)16-34-29(37)25-22-14-23(26(25)30(34)38)28(36)27(22)35/h5-6,13,18-19,21-23,25-28,35-36H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/m0/s1
InChIKeyKSDCCINJWCJZOP-XWEDCGNVSA-N
XLogP2.43
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-8,9-dihydroxy-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]-8,9-dihydroxy-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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58097913) is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-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]-8,9-dihydroxy-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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCC(N2CCc3ccc(F)cc32)CC1.
What is the InChIKey of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KSDCCINJWCJZOP-XWEDCGNVSA-N. The full InChI is InChI=1S/C30H40FN3O4/c31-20-6-5-17-7-12-33(24(17)13-20)21-8-10-32(11-9-21)15-18-3-1-2-4-19(18)16-34-29(37)25-22-14-23(26(25)30(34)38)28(36)27(22)35/h5-6,13,18-19,21-23,25-28,35-36H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/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]-8,9-dihydroxy-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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 525.67 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58097913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).