5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C28H32FN3O2 — CID 59198356

IUPAC5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2ccc3c(c2)C(O)CCC3)CC1
InChIInChI=1S/C28H32FN3O2/c29-24-8-6-20-7-9-26(34)32-17-21(27(24)28(20)32)16-31-12-10-22(11-13-31)30-15-18-4-5-19-2-1-3-25(33)23(19)14-18/h4-9,14,21-22,25,30,33H,1-3,10-13,15-17H2
InChIKeyKEPCNKHOLSOKCB-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.86
Rot. Bonds5

About 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 59198356) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID59198356
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2ccc3c(c2)C(O)CCC3)CC1
InChIInChI=1S/C28H32FN3O2/c29-24-8-6-20-7-9-26(34)32-17-21(27(24)28(20)32)16-31-12-10-22(11-13-31)30-15-18-4-5-19-2-1-3-25(33)23(19)14-18/h4-9,14,21-22,25,30,33H,1-3,10-13,15-17H2
InChIKeyKEPCNKHOLSOKCB-UHFFFAOYSA-N
XLogP3.86
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 59198356) is 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2ccc3c(c2)C(O)CCC3)CC1.
What is the InChIKey of 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is KEPCNKHOLSOKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-24-8-6-20-7-9-26(34)32-17-21(27(24)28(20)32)16-31-12-10-22(11-13-31)30-15-18-4-5-19-2-1-3-25(33)23(19)14-18/h4-9,14,21-22,25,30,33H,1-3,10-13,15-17H2.
What are the key properties of 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 461.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 59198356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).