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

C18H16F4N4O — CID 75411112

IUPACN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFc1cnccc1CNC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C18H16F4N4O/c19-14-8-23-4-3-11(14)6-24-7-13-9-27-10-17-25-15-5-12(18(20,21)22)1-2-16(15)26(13)17/h1-5,8,13,24H,6-7,9-10H2/t13-/m0/s1
InChIKeyIQTKLAKPMGKNBS-ZDUSSCGKSA-N
MW380.35 g/mol
LogP3.45
Rot. Bonds4

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

N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (PubChem CID 75411112) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
PubChem CID75411112
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC NameN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFc1cnccc1CNC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C18H16F4N4O/c19-14-8-23-4-3-11(14)6-24-7-13-9-27-10-17-25-15-5-12(18(20,21)22)1-2-16(15)26(13)17/h1-5,8,13,24H,6-7,9-10H2/t13-/m0/s1
InChIKeyIQTKLAKPMGKNBS-ZDUSSCGKSA-N
XLogP3.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The IUPAC name of 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) is N-[(3-fluoro-4-pyridinyl)methyl]-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-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is Fc1cnccc1CNC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The InChIKey is IQTKLAKPMGKNBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F4N4O/c19-14-8-23-4-3-11(14)6-24-7-13-9-27-10-17-25-15-5-12(18(20,21)22)1-2-16(15)26(13)17/h1-5,8,13,24H,6-7,9-10H2/t13-/m0/s1.
What are the key properties of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine has a molecular weight of 380.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is sourced from PubChem (CID 75411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).