1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine

C33H44FN3 — CID 163266490

IUPAC1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine
SMILES[H]/N=C(\C(=C)Cc1ccc(F)cc1-c1ccccc1C(C)C)N1CCC2(CCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C33H44FN3/c1-24(2)29-11-7-8-12-30(29)31-20-28(34)14-13-27(31)19-25(3)32(35)37-18-16-33(23-37)15-17-36(22-33)21-26-9-5-4-6-10-26/h7-8,11-14,20,24,26,35H,3-6,9-10,15-19,21-23H2,1-2H3/b35-32+
InChIKeyOUENFSQOZWFQTD-LVYIWIAJSA-N
MW501.73 g/mol
LogP7.67
Rot. Bonds7

About 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine

1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine (PubChem CID 163266490) has the molecular formula C33H44FN3 and a molecular weight of 501.73 g/mol. Its IUPAC name is 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine
PubChem CID163266490
Molecular FormulaC33H44FN3
Molecular Weight501.73 g/mol
Exact Mass501.35
IUPAC Name1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine
SMILES[H]/N=C(\C(=C)Cc1ccc(F)cc1-c1ccccc1C(C)C)N1CCC2(CCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C33H44FN3/c1-24(2)29-11-7-8-12-30(29)31-20-28(34)14-13-27(31)19-25(3)32(35)37-18-16-33(23-37)15-17-36(22-33)21-26-9-5-4-6-10-26/h7-8,11-14,20,24,26,35H,3-6,9-10,15-19,21-23H2,1-2H3/b35-32+
InChIKeyOUENFSQOZWFQTD-LVYIWIAJSA-N
XLogP7.67
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.73
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine
CID 142437534
2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine
CID 142437562
1-[7-(Cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine;hydrazine;methanimine
CID 163266489

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine?
The IUPAC name of 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine (CID 163266490) is 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine.
What is the SMILES notation for 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine?
The canonical SMILES for 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine is [H]/N=C(\C(=C)Cc1ccc(F)cc1-c1ccccc1C(C)C)N1CCC2(CCN(CC3CCCCC3)C2)C1.
What is the InChIKey of 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine?
The InChIKey is OUENFSQOZWFQTD-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H44FN3/c1-24(2)29-11-7-8-12-30(29)31-20-28(34)14-13-27(31)19-25(3)32(35)37-18-16-33(23-37)15-17-36(22-33)21-26-9-5-4-6-10-26/h7-8,11-14,20,24,26,35H,3-6,9-10,15-19,21-23H2,1-2H3/b35-32+.
What are the key properties of 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine?
1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine has a molecular weight of 501.73 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]prop-2-en-1-imine is sourced from PubChem (CID 163266490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).