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

C18H17F3N4O — CID 75411107

IUPACN-(pyridin-3-ylmethyl)-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](CNCc2cccnc2)COC1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)13-3-4-16-15(6-13)24-17-11-26-10-14(25(16)17)9-23-8-12-2-1-5-22-7-12/h1-7,14,23H,8-11H2/t14-/m0/s1
InChIKeyZCZXWFXBFLFKAG-AWEZNQCLSA-N
MW362.36 g/mol
LogP3.31
Rot. Bonds4

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

N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (PubChem CID 75411107) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
PubChem CID75411107
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC NameN-(pyridin-3-ylmethyl)-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](CNCc2cccnc2)COC1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)13-3-4-16-15(6-13)24-17-11-26-10-14(25(16)17)9-23-8-12-2-1-5-22-7-12/h1-7,14,23H,8-11H2/t14-/m0/s1
InChIKeyZCZXWFXBFLFKAG-AWEZNQCLSA-N
XLogP3.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The IUPAC name of N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (CID 75411107) is N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-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](CNCc2cccnc2)COC1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The InChIKey is ZCZXWFXBFLFKAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)13-3-4-16-15(6-13)24-17-11-26-10-14(25(16)17)9-23-8-12-2-1-5-22-7-12/h1-7,14,23H,8-11H2/t14-/m0/s1.
What are the key properties of N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine has a molecular weight of 362.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is sourced from PubChem (CID 75411107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).