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

C20H20N4O4 — CID 75410930

IUPACmethyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)Nc2ccccc2)COC1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)13-7-8-17-16(9-13)23-18-12-28-11-15(24(17)18)10-21-20(26)22-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyHWBBEQVVVDVNLO-HNNXBMFYSA-N
MW380.40 g/mol
LogP2.72
Rot. Bonds4

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

methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (PubChem CID 75410930) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
PubChem CID75410930
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)Nc2ccccc2)COC1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)13-7-8-17-16(9-13)23-18-12-28-11-15(24(17)18)10-21-20(26)22-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyHWBBEQVVVDVNLO-HNNXBMFYSA-N
XLogP2.72
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (CID 75410930) is methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)Nc2ccccc2)COC1.
What is the InChIKey of methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The InChIKey is HWBBEQVVVDVNLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-19(25)13-7-8-17-16(9-13)23-18-12-28-11-15(24(17)18)10-21-20(26)22-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 75410930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).