(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C17H21N3O5 — CID 133127738

IUPAC(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOCCN1C[C@@]23C=C[C@@H](O2)C(C(=O)N(C)Cc2ccno2)C3C1=O
InChIInChI=1S/C17H21N3O5/c1-19(9-11-4-6-18-25-11)15(21)13-12-3-5-17(24-12)10-20(7-8-23-2)16(22)14(13)17/h3-6,12-14H,7-10H2,1-2H3/t12-,13?,14?,17-/m1/s1
InChIKeyNZICSNYPFHWQHQ-QROZZAMVSA-N
MW347.37 g/mol
LogP0.06
Rot. Bonds6

About (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133127738) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID133127738
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOCCN1C[C@@]23C=C[C@@H](O2)C(C(=O)N(C)Cc2ccno2)C3C1=O
InChIInChI=1S/C17H21N3O5/c1-19(9-11-4-6-18-25-11)15(21)13-12-3-5-17(24-12)10-20(7-8-23-2)16(22)14(13)17/h3-6,12-14H,7-10H2,1-2H3/t12-,13?,14?,17-/m1/s1
InChIKeyNZICSNYPFHWQHQ-QROZZAMVSA-N
XLogP0.06
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-3-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70708858
(1R,7S)-N-(1H-imidazol-2-ylmethyl)-3-(2-methoxyethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70743161
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133134342
3-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 78083693
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70704937
(1S,7R)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133115245
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70709660
(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70785252
(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133128086

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133127738) is (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COCCN1C[C@@]23C=C[C@@H](O2)C(C(=O)N(C)Cc2ccno2)C3C1=O.
What is the InChIKey of (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is NZICSNYPFHWQHQ-QROZZAMVSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-19(9-11-4-6-18-25-11)15(21)13-12-3-5-17(24-12)10-20(7-8-23-2)16(22)14(13)17/h3-6,12-14H,7-10H2,1-2H3/t12-,13?,14?,17-/m1/s1.
What are the key properties of (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).