methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate

C14H16N2O3 — CID 162737774

IUPACmethyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate
SMILESCOC(=O)c1ccc2nc3n(c2c1)C(C)COCC3
InChIInChI=1S/C14H16N2O3/c1-9-8-19-6-5-13-15-11-4-3-10(14(17)18-2)7-12(11)16(9)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZCLNVWOXSNCZBD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.96
Rot. Bonds1

About methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate

methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate (PubChem CID 162737774) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate
PubChem CID162737774
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate
SMILESCOC(=O)c1ccc2nc3n(c2c1)C(C)COCC3
InChIInChI=1S/C14H16N2O3/c1-9-8-19-6-5-13-15-11-4-3-10(14(17)18-2)7-12(11)16(9)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZCLNVWOXSNCZBD-UHFFFAOYSA-N
XLogP1.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate with MolForge

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Related Compounds

methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162797882
methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate
CID 162737630
2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790330
methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
CID 170940616
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl (4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410920
7-methoxycarbonyl-3-(oxolan-3-yl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 117251578
methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
CID 166088570
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
methyl 2-methoxyindazole-6-carboxylate
CID 141268418
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162907822

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate?
The IUPAC name of methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate (CID 162737774) is methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate.
What is the SMILES notation for methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate?
The canonical SMILES for methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate is COC(=O)c1ccc2nc3n(c2c1)C(C)COCC3.
What is the InChIKey of methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate?
The InChIKey is ZCLNVWOXSNCZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-8-19-6-5-13-15-11-4-3-10(14(17)18-2)7-12(11)16(9)13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate?
methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate is sourced from PubChem (CID 162737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).