1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

C17H21N5O — CID 75411232

IUPAC1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCc1ccc2c(c1)nc1n2[C@@H](CNCc2cnn(C)c2)COC1
InChIInChI=1S/C17H21N5O/c1-12-3-4-16-15(5-12)20-17-11-23-10-14(22(16)17)8-18-6-13-7-19-21(2)9-13/h3-5,7,9,14,18H,6,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMCUJVHYSAZGEBQ-AWEZNQCLSA-N
MW311.39 g/mol
LogP1.94
Rot. Bonds4

About 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 75411232) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID75411232
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCc1ccc2c(c1)nc1n2[C@@H](CNCc2cnn(C)c2)COC1
InChIInChI=1S/C17H21N5O/c1-12-3-4-16-15(5-12)20-17-11-23-10-14(22(16)17)8-18-6-13-7-19-21(2)9-13/h3-5,7,9,14,18H,6,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMCUJVHYSAZGEBQ-AWEZNQCLSA-N
XLogP1.94
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 75411232) is 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is Cc1ccc2c(c1)nc1n2[C@@H](CNCc2cnn(C)c2)COC1.
What is the InChIKey of 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is MCUJVHYSAZGEBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-3-4-16-15(5-12)20-17-11-23-10-14(22(16)17)8-18-6-13-7-19-21(2)9-13/h3-5,7,9,14,18H,6,8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 311.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 75411232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).