4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid

C16H19N3O4 — CID 75410840

IUPAC4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid
SMILESCc1ccc2nc3n(c2c1)[C@@H](CNC(=O)CCC(=O)O)COC3
InChIInChI=1S/C16H19N3O4/c1-10-2-3-12-13(6-10)19-11(8-23-9-14(19)18-12)7-17-15(20)4-5-16(21)22/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,20)(H,21,22)/t11-/m0/s1
InChIKeyTXPQHZUPCQBBCK-NSHDSACASA-N
MW317.35 g/mol
LogP1.40
Rot. Bonds5

About 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid

4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid (PubChem CID 75410840) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid
PubChem CID75410840
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid
SMILESCc1ccc2nc3n(c2c1)[C@@H](CNC(=O)CCC(=O)O)COC3
InChIInChI=1S/C16H19N3O4/c1-10-2-3-12-13(6-10)19-11(8-23-9-14(19)18-12)7-17-15(20)4-5-16(21)22/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,20)(H,21,22)/t11-/m0/s1
InChIKeyTXPQHZUPCQBBCK-NSHDSACASA-N
XLogP1.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid (CID 75410840) is 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid is Cc1ccc2nc3n(c2c1)[C@@H](CNC(=O)CCC(=O)O)COC3.
What is the InChIKey of 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is TXPQHZUPCQBBCK-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-2-3-12-13(6-10)19-11(8-23-9-14(19)18-12)7-17-15(20)4-5-16(21)22/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,20)(H,21,22)/t11-/m0/s1.
What are the key properties of 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid?
4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 75410840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).