[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium

C33H38FN4O2+ — CID 123208093

IUPAC[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
SMILESC#[N+]C(C)(C(=O)Nc1cncc(F)c1CCCC1CNCC2(CCCC2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37FN4O2/c1-32(35-2,30(24-12-5-3-6-13-24)25-14-7-4-8-15-25)31(39)38-29-22-36-21-28(34)27(29)17-11-16-26-20-37-23-33(40-26)18-9-10-19-33/h2-8,12-15,21-22,26,30,37H,9-11,16-20,23H2,1H3/p+1
InChIKeyLSOKULBQWZJCOK-UHFFFAOYSA-O
MW541.69 g/mol
LogP6.34
Rot. Bonds9

About [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium

[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium (PubChem CID 123208093) has the molecular formula C33H38FN4O2+ and a molecular weight of 541.69 g/mol. Its IUPAC name is [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
PubChem CID123208093
Molecular FormulaC33H38FN4O2+
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
SMILESC#[N+]C(C)(C(=O)Nc1cncc(F)c1CCCC1CNCC2(CCCC2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37FN4O2/c1-32(35-2,30(24-12-5-3-6-13-24)25-14-7-4-8-15-25)31(39)38-29-22-36-21-28(34)27(29)17-11-16-26-20-37-23-33(40-26)18-9-10-19-33/h2-8,12-15,21-22,26,30,37H,9-11,16-20,23H2,1H3/p+1
InChIKeyLSOKULBQWZJCOK-UHFFFAOYSA-O
XLogP6.34
TPSA67.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The IUPAC name of [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium (CID 123208093) is [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium.
What is the SMILES notation for [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The canonical SMILES for [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium is C#[N+]C(C)(C(=O)Nc1cncc(F)c1CCCC1CNCC2(CCCC2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The InChIKey is LSOKULBQWZJCOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37FN4O2/c1-32(35-2,30(24-12-5-3-6-13-24)25-14-7-4-8-15-25)31(39)38-29-22-36-21-28(34)27(29)17-11-16-26-20-37-23-33(40-26)18-9-10-19-33/h2-8,12-15,21-22,26,30,37H,9-11,16-20,23H2,1H3/p+1.
What are the key properties of [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
[1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium has a molecular weight of 541.69 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-fluoro-4-[3-(6-oxa-9-azaspiro[4.5]decan-7-yl)propyl]-3-pyridinyl]amino]-2-methyl-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium is sourced from PubChem (CID 123208093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).