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

C21H21N3O5 — CID 75411153

IUPAC4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C21H21N3O5/c1-28-21(27)15-6-7-18-17(8-15)23-19-12-29-11-16(24(18)19)10-22-9-13-2-4-14(5-3-13)20(25)26/h2-8,16,22H,9-12H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyHNIJEFWUIARYQA-INIZCTEOSA-N
MW395.42 g/mol
LogP2.38
Rot. Bonds6

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

4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (PubChem CID 75411153) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
PubChem CID75411153
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C21H21N3O5/c1-28-21(27)15-6-7-18-17(8-15)23-19-12-29-11-16(24(18)19)10-22-9-13-2-4-14(5-3-13)20(25)26/h2-8,16,22H,9-12H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyHNIJEFWUIARYQA-INIZCTEOSA-N
XLogP2.38
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411176
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162907822
methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162797882
methyl (4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410920
N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
CID 75411226
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
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-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411102
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
1-(8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 162798405

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid (CID 75411153) is 4-[[[(4S)-8-methoxycarbonyl-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-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C(=O)O)cc2)COC1.
What is the InChIKey of 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is HNIJEFWUIARYQA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-21(27)15-6-7-18-17(8-15)23-19-12-29-11-16(24(18)19)10-22-9-13-2-4-14(5-3-13)20(25)26/h2-8,16,22H,9-12H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid?
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 395.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 75411153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).