3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one

C22H24F2N2O2 — CID 159181158

IUPAC3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
SMILESCOC1CN(C(C(=O)C[C@H]2Cc3ccccc3[C@@H]2N)c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F2N2O2/c1-28-16-11-26(12-16)22(18-7-6-15(23)10-19(18)24)20(27)9-14-8-13-4-2-3-5-17(13)21(14)25/h2-7,10,14,16,21-22H,8-9,11-12,25H2,1H3/t14-,21-,22?/m1/s1
InChIKeyKMXGFMBAPVSADE-WEENHAKISA-N
MW386.44 g/mol
LogP3.17
Rot. Bonds6

About 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one

3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one (PubChem CID 159181158) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one.

Molecular Properties

Compound Name3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
PubChem CID159181158
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
SMILESCOC1CN(C(C(=O)C[C@H]2Cc3ccccc3[C@@H]2N)c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F2N2O2/c1-28-16-11-26(12-16)22(18-7-6-15(23)10-19(18)24)20(27)9-14-8-13-4-2-3-5-17(13)21(14)25/h2-7,10,14,16,21-22H,8-9,11-12,25H2,1H3/t14-,21-,22?/m1/s1
InChIKeyKMXGFMBAPVSADE-WEENHAKISA-N
XLogP3.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130277537
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277842
(2S)-N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277360
(1S)-3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methoxy-1-phenylpropan-2-one
CID 159876841
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
CID 137441345
(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one
CID 160953531
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(azetidin-1-yl)-2-(2-fluoro-4-methylphenyl)acetamide
CID 163732641
methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455
2-[(2-chloro-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 102616734
2-(2,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)acetic acid
CID 84747087
tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292885
2-(2,4-difluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531886

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one?
The IUPAC name of 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one (CID 159181158) is 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one.
What is the SMILES notation for 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one?
The canonical SMILES for 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one is COC1CN(C(C(=O)C[C@H]2Cc3ccccc3[C@@H]2N)c2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one?
The InChIKey is KMXGFMBAPVSADE-WEENHAKISA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-28-16-11-26(12-16)22(18-7-6-15(23)10-19(18)24)20(27)9-14-8-13-4-2-3-5-17(13)21(14)25/h2-7,10,14,16,21-22H,8-9,11-12,25H2,1H3/t14-,21-,22?/m1/s1.
What are the key properties of 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one?
3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one is sourced from PubChem (CID 159181158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).