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

C12H14FN3O3S — CID 97423465

IUPACN-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1COCc2nc3cc(F)ccc3n21
InChIInChI=1S/C12H14FN3O3S/c1-20(17,18)14-5-9-6-19-7-12-15-10-4-8(13)2-3-11(10)16(9)12/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1
InChIKeyMFUOJXNUCDAPIT-VIFPVBQESA-N
MW299.33 g/mol
LogP0.80
Rot. Bonds3

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

N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide (PubChem CID 97423465) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
PubChem CID97423465
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC NameN-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1COCc2nc3cc(F)ccc3n21
InChIInChI=1S/C12H14FN3O3S/c1-20(17,18)14-5-9-6-19-7-12-15-10-4-8(13)2-3-11(10)16(9)12/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1
InChIKeyMFUOJXNUCDAPIT-VIFPVBQESA-N
XLogP0.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide (CID 97423465) is N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1COCc2nc3cc(F)ccc3n21.
What is the InChIKey of N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The InChIKey is MFUOJXNUCDAPIT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-20(17,18)14-5-9-6-19-7-12-15-10-4-8(13)2-3-11(10)16(9)12/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1.
What are the key properties of N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97423465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).