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

C19H18F3N3O — CID 75411102

IUPACN-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFC(F)(F)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccccc2)COC1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)14-6-7-17-16(8-14)24-18-12-26-11-15(25(17)18)10-23-9-13-4-2-1-3-5-13/h1-8,15,23H,9-12H2/t15-/m0/s1
InChIKeyKJVDRPVNKZTTST-HNNXBMFYSA-N
MW361.37 g/mol
LogP3.92
Rot. Bonds4

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

N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (PubChem CID 75411102) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
PubChem CID75411102
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC NameN-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFC(F)(F)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccccc2)COC1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)14-6-7-17-16(8-14)24-18-12-26-11-15(25(17)18)10-23-9-13-4-2-1-3-5-13/h1-8,15,23H,9-12H2/t15-/m0/s1
InChIKeyKJVDRPVNKZTTST-HNNXBMFYSA-N
XLogP3.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-methoxy-3-pyridinyl)methyl]-1-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 162798531
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411112
N-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]cyclohexanamine
CID 163088966
N-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]acetamide
CID 162798931
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411137
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 75411120
4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411176
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine
CID 75411118
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162797887

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The IUPAC name of N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (CID 75411102) is N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is FC(F)(F)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccccc2)COC1.
What is the InChIKey of N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The InChIKey is KJVDRPVNKZTTST-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-19(21,22)14-6-7-17-16(8-14)24-18-12-26-11-15(25(17)18)10-23-9-13-4-2-1-3-5-13/h1-8,15,23H,9-12H2/t15-/m0/s1.
What are the key properties of N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine has a molecular weight of 361.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is sourced from PubChem (CID 75411102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).