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

C21H22N4O4 — CID 75411176

IUPAC4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESCC(=O)Nc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C21H22N4O4/c1-13(26)23-16-6-7-19-18(8-16)24-20-12-29-11-17(25(19)20)10-22-9-14-2-4-15(5-3-14)21(27)28/h2-8,17,22H,9-12H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
InChIKeyJNKQIMAFKUPSGX-KRWDZBQOSA-N
MW394.43 g/mol
LogP2.55
Rot. Bonds6

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

4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (PubChem CID 75411176) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
PubChem CID75411176
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESCC(=O)Nc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C21H22N4O4/c1-13(26)23-16-6-7-19-18(8-16)24-20-12-29-11-17(25(19)20)10-22-9-14-2-4-15(5-3-14)21(27)28/h2-8,17,22H,9-12H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
InChIKeyJNKQIMAFKUPSGX-KRWDZBQOSA-N
XLogP2.55
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
CID 75411226
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
N-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl]acetamide
CID 162808898
N-[(8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzamide
CID 163031368
N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411102
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162907822
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162797887
N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411137
N-[[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]acetamide
CID 162798931
N-[(8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]-2-phenylacetamide
CID 162798471

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (CID 75411176) is 4-[[[(4S)-8-acetamido-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-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is CC(=O)Nc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1.
What is the InChIKey of 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is JNKQIMAFKUPSGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(26)23-16-6-7-19-18(8-16)24-20-12-29-11-17(25(19)20)10-22-9-14-2-4-15(5-3-14)21(27)28/h2-8,17,22H,9-12H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 75411176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).