8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one

C18H20FNO2 — CID 176864813

IUPAC8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
SMILESCc1cc([C@@H](C)N)c2oc(C34CC(F)(C3)C4)c(C)c(=O)c2c1
InChIInChI=1S/C18H20FNO2/c1-9-4-12(11(3)20)15-13(5-9)14(21)10(2)16(22-15)17-6-18(19,7-17)8-17/h4-5,11H,6-8,20H2,1-3H3/t11-,17?,18?/m1/s1
InChIKeyKBBJKLXJBOLBSY-IPPDQLOFSA-N
MW301.36 g/mol
LogP3.57
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one

8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one (PubChem CID 176864813) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
PubChem CID176864813
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
SMILESCc1cc([C@@H](C)N)c2oc(C34CC(F)(C3)C4)c(C)c(=O)c2c1
InChIInChI=1S/C18H20FNO2/c1-9-4-12(11(3)20)15-13(5-9)14(21)10(2)16(22-15)17-6-18(19,7-17)8-17/h4-5,11H,6-8,20H2,1-3H3/t11-,17?,18?/m1/s1
InChIKeyKBBJKLXJBOLBSY-IPPDQLOFSA-N
XLogP3.57
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one with MolForge

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Related Compounds

8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
8-(1-aminoethyl)-2-(5-fluoro-2-pyridinyl)-3,6-dimethylchromen-4-one
CID 174202660
8-(1-aminoethyl)-3,6-dimethyl-2-(2-methylpyrazol-3-yl)chromen-4-one
CID 174203302
[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864383
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
CID 170339351
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 170339352
8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
CID 170339305
8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one
CID 174205899
6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864460
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one (CID 176864813) is 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one is Cc1cc([C@@H](C)N)c2oc(C34CC(F)(C3)C4)c(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one?
The InChIKey is KBBJKLXJBOLBSY-IPPDQLOFSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-9-4-12(11(3)20)15-13(5-9)14(21)10(2)16(22-15)17-6-18(19,7-17)8-17/h4-5,11H,6-8,20H2,1-3H3/t11-,17?,18?/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one?
8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one has a molecular weight of 301.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 176864813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).