N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine

C18H18FN5O — CID 131657023

IUPACN-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
SMILESFc1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)cc1
InChIInChI=1S/C18H18FN5O/c19-15-3-1-13(2-4-15)9-21-10-16-11-24-17(12-25-16)18(22-23-24)14-5-7-20-8-6-14/h1-8,16,21H,9-12H2
InChIKeyAMZRLBWYHHQUJG-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.17
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine

N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine (PubChem CID 131657023) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
PubChem CID131657023
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
SMILESFc1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)cc1
InChIInChI=1S/C18H18FN5O/c19-15-3-1-13(2-4-15)9-21-10-16-11-24-17(12-25-16)18(22-23-24)14-5-7-20-8-6-14/h1-8,16,21H,9-12H2
InChIKeyAMZRLBWYHHQUJG-UHFFFAOYSA-N
XLogP2.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[(6R)-3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383696
1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383706
1-[(6R)-3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383670
N-(pyridin-3-ylmethyl)-1-(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
CID 131652655
N-[(4-methoxyphenyl)methyl]-1-[(6R)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383659
1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 97383651
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide
CID 118743015
N-[(1-methylpyrazol-4-yl)methyl]-1-[(6S)-3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97383673
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 118739128
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97469307
1-[(6S)-3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97469366
1-[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97469248

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine (CID 131657023) is N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine is Fc1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine?
The InChIKey is AMZRLBWYHHQUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-15-3-1-13(2-4-15)9-21-10-16-11-24-17(12-25-16)18(22-23-24)14-5-7-20-8-6-14/h1-8,16,21H,9-12H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine?
N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine has a molecular weight of 339.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine is sourced from PubChem (CID 131657023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).