1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine

C21H18FN5O2 — CID 95852032

IUPAC1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine
SMILESFc1ccc(-c2cc(CNC[C@@H]3COc4ccccc4O3)c3nnnn3c2)cc1
InChIInChI=1S/C21H18FN5O2/c22-17-7-5-14(6-8-17)16-9-15(21-24-25-26-27(21)12-16)10-23-11-18-13-28-19-3-1-2-4-20(19)29-18/h1-9,12,18,23H,10-11,13H2/t18-/m1/s1
InChIKeyZGVFUJBFSUKNCD-GOSISDBHSA-N
MW391.41 g/mol
LogP2.86
Rot. Bonds5

About 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine

1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine (PubChem CID 95852032) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine
PubChem CID95852032
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine
SMILESFc1ccc(-c2cc(CNC[C@@H]3COc4ccccc4O3)c3nnnn3c2)cc1
InChIInChI=1S/C21H18FN5O2/c22-17-7-5-14(6-8-17)16-9-15(21-24-25-26-27(21)12-16)10-23-11-18-13-28-19-3-1-2-4-20(19)29-18/h1-9,12,18,23H,10-11,13H2/t18-/m1/s1
InChIKeyZGVFUJBFSUKNCD-GOSISDBHSA-N
XLogP2.86
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine with MolForge

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Related Compounds

1-(1,4-dioxan-2-yl)-N-[(6-phenyltetrazolo[1,5-a]pyridin-8-yl)methyl]methanamine
CID 110242580
N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]-1-(furan-2-yl)methanamine
CID 95852005
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135993671
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 95851994
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 47610678
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
CID 45223642
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115651371

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine?
The IUPAC name of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine (CID 95852032) is 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine.
What is the SMILES notation for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine?
The canonical SMILES for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine is Fc1ccc(-c2cc(CNC[C@@H]3COc4ccccc4O3)c3nnnn3c2)cc1.
What is the InChIKey of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine?
The InChIKey is ZGVFUJBFSUKNCD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-17-7-5-14(6-8-17)16-9-15(21-24-25-26-27(21)12-16)10-23-11-18-13-28-19-3-1-2-4-20(19)29-18/h1-9,12,18,23H,10-11,13H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine?
1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine has a molecular weight of 391.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine is sourced from PubChem (CID 95852032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).