methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

C18H21N3O4 — CID 126609728

IUPACmethyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCc3oc(C)nc3C2)nc2c1CCOCC2
InChIInChI=1S/C18H21N3O4/c1-11-19-15-10-21(6-3-16(15)25-11)17-9-13(18(22)23-2)12-4-7-24-8-5-14(12)20-17/h9H,3-8,10H2,1-2H3
InChIKeyWWSCOUPFUZVZQY-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.84
Rot. Bonds2

About methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (PubChem CID 126609728) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
PubChem CID126609728
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCc3oc(C)nc3C2)nc2c1CCOCC2
InChIInChI=1S/C18H21N3O4/c1-11-19-15-10-21(6-3-16(15)25-11)17-9-13(18(22)23-2)12-4-7-24-8-5-14(12)20-17/h9H,3-8,10H2,1-2H3
InChIKeyWWSCOUPFUZVZQY-UHFFFAOYSA-N
XLogP1.84
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol
CID 126620609
ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609730
methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 135210429
2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617514
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
2-(2,6-dimethylmorpholin-4-yl)-N-(6-methoxypyridazin-3-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 145261252
1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
CID 160981989
methyl 2-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 89272080
[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2-morpholin-4-ylphenyl)methanone
CID 169421079
3-methoxycarbonyl-2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid
CID 170309318
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126615919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (CID 126609728) is methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is COC(=O)c1cc(N2CCc3oc(C)nc3C2)nc2c1CCOCC2.
What is the InChIKey of methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The InChIKey is WWSCOUPFUZVZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-19-15-10-21(6-3-16(15)25-11)17-9-13(18(22)23-2)12-4-7-24-8-5-14(12)20-17/h9H,3-8,10H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is sourced from PubChem (CID 126609728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).