2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane

C29H40FN3O — CID 157413400

IUPAC2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1ccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3cc(F)ccc3C(C)C)C2)cc1
InChIInChI=1S/C29H40FN3O/c1-21(2)26-9-6-23(30)16-27(26)28-20-32(19-22-4-7-25(34-3)8-5-22)14-15-33(28)24-17-29(18-24)10-12-31-13-11-29/h4-9,16,21,24,28,31H,10-15,17-20H2,1-3H3
InChIKeyBOOBIDZRGJUBQI-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.35
Rot. Bonds6

About 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane

2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 157413400) has the molecular formula C29H40FN3O and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID157413400
Molecular FormulaC29H40FN3O
Molecular Weight465.66 g/mol
Exact Mass465.32
IUPAC Name2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1ccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3cc(F)ccc3C(C)C)C2)cc1
InChIInChI=1S/C29H40FN3O/c1-21(2)26-9-6-23(30)16-27(26)28-20-32(19-22-4-7-25(34-3)8-5-22)14-15-33(28)24-17-29(18-24)10-12-31-13-11-29/h4-9,16,21,24,28,31H,10-15,17-20H2,1-3H3
InChIKeyBOOBIDZRGJUBQI-UHFFFAOYSA-N
XLogP5.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 157413400) is 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1ccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3cc(F)ccc3C(C)C)C2)cc1.
What is the InChIKey of 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is BOOBIDZRGJUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O/c1-21(2)26-9-6-23(30)16-27(26)28-20-32(19-22-4-7-25(34-3)8-5-22)14-15-33(28)24-17-29(18-24)10-12-31-13-11-29/h4-9,16,21,24,28,31H,10-15,17-20H2,1-3H3.
What are the key properties of 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 465.66 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 157413400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).