[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate

C24H37F2NO4 — CID 76726187

IUPAC[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CCC1(C)C1CCC2(C)C(=C(F)F)CCC2C1CN
InChIInChI=1S/C24H37F2NO4/c1-14(28)30-13-16-11-17(31-15(2)29)7-9-23(16,3)20-8-10-24(4)19(18(20)12-27)5-6-21(24)22(25)26/h16-20H,5-13,27H2,1-4H3
InChIKeyFXSFNIDLJZQZLO-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.84
Rot. Bonds5

About [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate

[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate (PubChem CID 76726187) has the molecular formula C24H37F2NO4 and a molecular weight of 441.56 g/mol. Its IUPAC name is [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
PubChem CID76726187
Molecular FormulaC24H37F2NO4
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC Name[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CCC1(C)C1CCC2(C)C(=C(F)F)CCC2C1CN
InChIInChI=1S/C24H37F2NO4/c1-14(28)30-13-16-11-17(31-15(2)29)7-9-23(16,3)20-8-10-24(4)19(18(20)12-27)5-6-21(24)22(25)26/h16-20H,5-13,27H2,1-4H3
InChIKeyFXSFNIDLJZQZLO-UHFFFAOYSA-N
XLogP4.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate with MolForge

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Related Compounds

[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(2,3-dihydroindol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-acetyloxy-2-methylcyclohexyl]methyl acetate
CID 90423686
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
CID 123813394
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 11166706
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
CID 147607440
[(1S,2R,5S)-2-[(4R,7aS)-7a-methyl-1-methylidene-4-(methylsulfonyloxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
CID 123918289
[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
CID 58103711
[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane
CID 160991646

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate?
The IUPAC name of [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate (CID 76726187) is [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate?
The canonical SMILES for [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)CCC1(C)C1CCC2(C)C(=C(F)F)CCC2C1CN.
What is the InChIKey of [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate?
The InChIKey is FXSFNIDLJZQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2NO4/c1-14(28)30-13-16-11-17(31-15(2)29)7-9-23(16,3)20-8-10-24(4)19(18(20)12-27)5-6-21(24)22(25)26/h16-20H,5-13,27H2,1-4H3.
What are the key properties of [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate?
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate has a molecular weight of 441.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 76726187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).