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

C19H20N4O3 — CID 162907822

IUPACmethyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C(CNCc2cccnc2)COC1
InChIInChI=1S/C19H20N4O3/c1-25-19(24)14-4-5-17-16(7-14)22-18-12-26-11-15(23(17)18)10-21-9-13-3-2-6-20-8-13/h2-8,15,21H,9-12H2,1H3
InChIKeyTXKQZROOXHXNRV-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.08
Rot. Bonds5

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

methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (PubChem CID 162907822) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
PubChem CID162907822
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C(CNCc2cccnc2)COC1
InChIInChI=1S/C19H20N4O3/c1-25-19(24)14-4-5-17-16(7-14)22-18-12-26-11-15(23(17)18)10-21-9-13-3-2-6-20-8-13/h2-8,15,21H,9-12H2,1H3
InChIKeyTXKQZROOXHXNRV-UHFFFAOYSA-N
XLogP2.08
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate with MolForge

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Related Compounds

4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
1-(8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 162798405
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 75411120
1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 75411044
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-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl]acetamide
CID 162808898
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
N-[(8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]-2-phenylacetamide
CID 162798471
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine
CID 75411118
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (CID 162907822) is methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is COC(=O)c1ccc2c(c1)nc1n2C(CNCc2cccnc2)COC1.
What is the InChIKey of methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The InChIKey is TXKQZROOXHXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-19(24)14-4-5-17-16(7-14)22-18-12-26-11-15(23(17)18)10-21-9-13-3-2-6-20-8-13/h2-8,15,21H,9-12H2,1H3.
What are the key properties of methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 162907822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).