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

C18H22N6O2 — CID 97383659

IUPACN-[(4-methoxyphenyl)methyl]-1-[(6R)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2Cn3nnc(-c4cnn(C)c4)c3CO2)cc1
InChIInChI=1S/C18H22N6O2/c1-23-10-14(8-20-23)18-17-12-26-16(11-24(17)22-21-18)9-19-7-13-3-5-15(25-2)6-4-13/h3-6,8,10,16,19H,7,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyDXBNMQSRZOIVDQ-MRXNPFEDSA-N
MW354.41 g/mol
LogP1.38
Rot. Bonds6

About 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

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 (PubChem CID 97383659) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[(6R)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
PubChem CID97383659
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[(6R)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2Cn3nnc(-c4cnn(C)c4)c3CO2)cc1
InChIInChI=1S/C18H22N6O2/c1-23-10-14(8-20-23)18-17-12-26-16(11-24(17)22-21-18)9-19-7-13-3-5-15(25-2)6-4-13/h3-6,8,10,16,19H,7,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyDXBNMQSRZOIVDQ-MRXNPFEDSA-N
XLogP1.38
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
N-[[(6S)-3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]cyclopropanesulfonamide
CID 97391347
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
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
1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383706
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-[[[(6S)-2-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylamino]methyl]phenyl]acetamide
CID 75367354
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
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-(2-methylpyrazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methanamine
CID 97391387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC[C@@H]2Cn3nnc(-c4cnn(C)c4)c3CO2)cc1.
What is the InChIKey of 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?
The InChIKey is DXBNMQSRZOIVDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-10-14(8-20-23)18-17-12-26-16(11-24(17)22-21-18)9-19-7-13-3-5-15(25-2)6-4-13/h3-6,8,10,16,19H,7,9,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 354.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97383659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).