methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

C20H18FN3O4 — CID 75410927

IUPACmethyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)c2ccc(F)cc2)COC1
InChIInChI=1S/C20H18FN3O4/c1-27-20(26)13-4-7-17-16(8-13)23-18-11-28-10-15(24(17)18)9-22-19(25)12-2-5-14(21)6-3-12/h2-8,15H,9-11H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyQAEMOOZDKSJXAH-HNNXBMFYSA-N
MW383.38 g/mol
LogP2.46
Rot. Bonds4

About methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (PubChem CID 75410927) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
PubChem CID75410927
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Namemethyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)c2ccc(F)cc2)COC1
InChIInChI=1S/C20H18FN3O4/c1-27-20(26)13-4-7-17-16(8-13)23-18-11-28-10-15(24(17)18)9-22-19(25)12-2-5-14(21)6-3-12/h2-8,15H,9-11H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyQAEMOOZDKSJXAH-HNNXBMFYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (CID 75410927) is methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)c2ccc(F)cc2)COC1.
What is the InChIKey of methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The InChIKey is QAEMOOZDKSJXAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-27-20(26)13-4-7-17-16(8-13)23-18-11-28-10-15(24(17)18)9-22-19(25)12-2-5-14(21)6-3-12/h2-8,15H,9-11H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 75410927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).