3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one

C21H28F2N2O2 — CID 123624545

IUPAC3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
SMILESNC(CC(=O)N1CCC(O)C2CCCCC21)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C21H28F2N2O2/c22-16-9-12-5-6-13(15(12)10-17(16)23)18(24)11-21(27)25-8-7-20(26)14-3-1-2-4-19(14)25/h9-10,13-14,18-20,26H,1-8,11,24H2
InChIKeyDZMNKTUFQXSUIP-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.86
Rot. Bonds3

About 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one

3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 123624545) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
PubChem CID123624545
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
SMILESNC(CC(=O)N1CCC(O)C2CCCCC21)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C21H28F2N2O2/c22-16-9-12-5-6-13(15(12)10-17(16)23)18(24)11-21(27)25-8-7-20(26)14-3-1-2-4-19(14)25/h9-10,13-14,18-20,26H,1-8,11,24H2
InChIKeyDZMNKTUFQXSUIP-UHFFFAOYSA-N
XLogP2.86
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one with MolForge

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Related Compounds

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3-amino-N-(azetidin-3-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanamide
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N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-5-(azetidin-1-ylsulfonyl)-2,4-difluorobenzamide
CID 171356345
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one (CID 123624545) is 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one is NC(CC(=O)N1CCC(O)C2CCCCC21)C1CCc2cc(F)c(F)cc21.
What is the InChIKey of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is DZMNKTUFQXSUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-16-9-12-5-6-13(15(12)10-17(16)23)18(24)11-21(27)25-8-7-20(26)14-3-1-2-4-19(14)25/h9-10,13-14,18-20,26H,1-8,11,24H2.
What are the key properties of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one?
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 378.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 123624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).