4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid

C19H18FN3O3 — CID 75411132

IUPAC4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC[C@H]2COCc3nc4cc(F)ccc4n32)cc1
InChIInChI=1S/C19H18FN3O3/c20-14-5-6-17-16(7-14)22-18-11-26-10-15(23(17)18)9-21-8-12-1-3-13(4-2-12)19(24)25/h1-7,15,21H,8-11H2,(H,24,25)/t15-/m0/s1
InChIKeySSFOCLXOQMBGNQ-HNNXBMFYSA-N
MW355.37 g/mol
LogP2.73
Rot. Bonds5

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

4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (PubChem CID 75411132) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
PubChem CID75411132
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC[C@H]2COCc3nc4cc(F)ccc4n32)cc1
InChIInChI=1S/C19H18FN3O3/c20-14-5-6-17-16(7-14)22-18-11-26-10-15(23(17)18)9-21-8-12-1-3-13(4-2-12)19(24)25/h1-7,15,21H,8-11H2,(H,24,25)/t15-/m0/s1
InChIKeySSFOCLXOQMBGNQ-HNNXBMFYSA-N
XLogP2.73
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (CID 75411132) is 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNC[C@H]2COCc3nc4cc(F)ccc4n32)cc1.
What is the InChIKey of 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is SSFOCLXOQMBGNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-14-5-6-17-16(7-14)22-18-11-26-10-15(23(17)18)9-21-8-12-1-3-13(4-2-12)19(24)25/h1-7,15,21H,8-11H2,(H,24,25)/t15-/m0/s1.
What are the key properties of 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 355.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 75411132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).