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

C19H20FN3O3S — CID 162797887

IUPAC1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCC2COCc3nc4cc(F)ccc4n32)cc1
InChIInChI=1S/C19H20FN3O3S/c1-27(24,25)16-5-2-13(3-6-16)9-21-10-15-11-26-12-19-22-17-8-14(20)4-7-18(17)23(15)19/h2-8,15,21H,9-12H2,1H3
InChIKeyYZCOMYNSISYWLW-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.44
Rot. Bonds5

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

1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine (PubChem CID 162797887) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
PubChem CID162797887
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCC2COCc3nc4cc(F)ccc4n32)cc1
InChIInChI=1S/C19H20FN3O3S/c1-27(24,25)16-5-2-13(3-6-16)9-21-10-15-11-26-12-19-22-17-8-14(20)4-7-18(17)23(15)19/h2-8,15,21H,9-12H2,1H3
InChIKeyYZCOMYNSISYWLW-UHFFFAOYSA-N
XLogP2.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine (CID 162797887) is 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine is CS(=O)(=O)c1ccc(CNCC2COCc3nc4cc(F)ccc4n32)cc1.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The InChIKey is YZCOMYNSISYWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-27(24,25)16-5-2-13(3-6-16)9-21-10-15-11-26-12-19-22-17-8-14(20)4-7-18(17)23(15)19/h2-8,15,21H,9-12H2,1H3.
What are the key properties of 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine has a molecular weight of 389.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine is sourced from PubChem (CID 162797887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).