5-fluoro-10-[[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 69040580

IUPAC5-fluoro-10-[[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=c1c(CN2CCC(NCc3ccc4c(c3)C(O)CCC4)CC2)cc2ccc(F)c3c2n1CC3
InChIInChI=1S/C28H32FN3O2/c29-25-7-6-20-15-21(28(34)32-13-10-23(25)27(20)32)17-31-11-8-22(9-12-31)30-16-18-4-5-19-2-1-3-26(33)24(19)14-18/h4-7,14-15,22,26,30,33H,1-3,8-13,16-17H2
InChIKeyNZLLRCFZTRCCOE-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.82
Rot. Bonds5

About 5-fluoro-10-[[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-10-[[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 69040580) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-fluoro-10-[[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-10-[[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 CID69040580
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name5-fluoro-10-[[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=c1c(CN2CCC(NCc3ccc4c(c3)C(O)CCC4)CC2)cc2ccc(F)c3c2n1CC3
InChIInChI=1S/C28H32FN3O2/c29-25-7-6-20-15-21(28(34)32-13-10-23(25)27(20)32)17-31-11-8-22(9-12-31)30-16-18-4-5-19-2-1-3-26(33)24(19)14-18/h4-7,14-15,22,26,30,33H,1-3,8-13,16-17H2
InChIKeyNZLLRCFZTRCCOE-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-10-[[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-10-[[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-10-[[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 69040580) is 5-fluoro-10-[[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-10-[[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-10-[[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=c1c(CN2CCC(NCc3ccc4c(c3)C(O)CCC4)CC2)cc2ccc(F)c3c2n1CC3.
What is the InChIKey of 5-fluoro-10-[[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 NZLLRCFZTRCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-25-7-6-20-15-21(28(34)32-13-10-23(25)27(20)32)17-31-11-8-22(9-12-31)30-16-18-4-5-19-2-1-3-26(33)24(19)14-18/h4-7,14-15,22,26,30,33H,1-3,8-13,16-17H2.
What are the key properties of 5-fluoro-10-[[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-10-[[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 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-10-[[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 69040580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).