3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one

C22H22FNO3 — CID 92572737

IUPAC3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
SMILESO=c1c(CN(Cc2ccccc2F)C[C@@H]2CCCO2)coc2ccccc12
InChIInChI=1S/C22H22FNO3/c23-20-9-3-1-6-16(20)12-24(14-18-7-5-11-26-18)13-17-15-27-21-10-4-2-8-19(21)22(17)25/h1-4,6,8-10,15,18H,5,7,11-14H2/t18-/m0/s1
InChIKeyJRDPQCYPPRYWMF-SFHVURJKSA-N
MW367.42 g/mol
LogP4.11
Rot. Bonds6

About 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one

3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one (PubChem CID 92572737) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
PubChem CID92572737
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
SMILESO=c1c(CN(Cc2ccccc2F)C[C@@H]2CCCO2)coc2ccccc12
InChIInChI=1S/C22H22FNO3/c23-20-9-3-1-6-16(20)12-24(14-18-7-5-11-26-18)13-17-15-27-21-10-4-2-8-19(21)22(17)25/h1-4,6,8-10,15,18H,5,7,11-14H2/t18-/m0/s1
InChIKeyJRDPQCYPPRYWMF-SFHVURJKSA-N
XLogP4.11
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
CID 51497390
2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4288049
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3663024
1-(1-cyclopentylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 42567645
2-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]-1-phenylethanol
CID 42836975
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964080
3-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylchromen-4-one
CID 43818706
3-[[(2,5-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylchromen-4-one
CID 16673234
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3936554
N-[(2-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
CID 46954463
N-[(3-ethylimidazol-4-yl)methyl]-N-[(2-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818482
2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 99676636

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one?
The IUPAC name of 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one (CID 92572737) is 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one?
The canonical SMILES for 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one is O=c1c(CN(Cc2ccccc2F)C[C@@H]2CCCO2)coc2ccccc12.
What is the InChIKey of 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one?
The InChIKey is JRDPQCYPPRYWMF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FNO3/c23-20-9-3-1-6-16(20)12-24(14-18-7-5-11-26-18)13-17-15-27-21-10-4-2-8-19(21)22(17)25/h1-4,6,8-10,15,18H,5,7,11-14H2/t18-/m0/s1.
What are the key properties of 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one?
3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one has a molecular weight of 367.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one is sourced from PubChem (CID 92572737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).